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DOE OSTI2020

Update on the United States Advanced Ultra-Supercritical Program with Full Scale Component Fabrication to Develop Utility Scale Power Plants with 760°C Steam Temperature

Following the successful completion of a 15-year effort to develop and test materials that would allow coal-fired power plants to be operated at advanced ultra-supercritical (A-USC) steam conditions, a United States-based consortium is presently engaged in Phase 2 of a project which includes an advanced manufacturing effort to complete US-based supply chain development for full commercial scale (800-850 MWe) A-USC components made of nickel-based alloys, components operating at up to 760°C. The project, funded under U.S. Department of Energy Award No. DE-FE0025064, falls under the US DOE overall goal to Develop cost-effective, reliable technologies to improve the efficiency of new and existing coal-fired power plants. A-USC steam cycles have the potential to improve cycle efficiency, reduce fuel costs, and reduce greenhouse gas emissions. Current development and demonstration efforts are focused on enabling the construction of A-USC plants, operating with steam temperatures as high as 1400°F (760°C) and steam pressures up to 5000 psi (35 MPa), which can potentially increase cycle efficiencies to 47% HHV (higher heating value), or approximately 50% LHV (lower heating value), and reduce CO 2 emissions by roughly 25%, compared to today’s U.S. fleet. A-USC technology provides a lower-cost method to reduce CO 2 emissions, compared to CO 2 capture technologies, while retaining a viable coal option for owners of coal generation assets. Among the specific goals of Phase 2 of the ComTest Project are to: validate that components made from advanced nickel-based alloys can operate and perform under A-USC conditions accelerate the development of a U.S.-based supply chain for the full complement of A-USC components close the remaining gaps and reduce the risks for manufacturing components from advanced materials for commercial demonstration fabricate full-scale versions of selected key components made of nickel-based alloys validate a qualified U.S. supply chain, to provide greater cost certainty for components obtain American Society of Mechanical Engineers (ASME) code approval for new materials, components and processes Additional benefit: Manufacturing technology will be applicable to other advanced fossil energy high temperature cycles, and can support increased flexibility of existing power plants The ComTest project is managed by Energy Industries of Ohio, and technically directed by the Electric Power Research Institute, Inc., with General Electric designing the A-USC components. As stated earlier, the current phase of the effort is primarily funded by the U.S. Department of Energy, through the National Energy Technology Laboratory. This presentation outlines the motivation for the project, explains the project’s structure and schedule, and provides some of the technical details on the design of the ComTest components.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Update on the United States Advanced Ultra-Supercritical Program with Full Scale Component Fabrication to Develop Utility Scale Power Plants with 760°C Steam Temperature

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

Crossing the Oxo‐Peroxo Wall for Selective Electrochemical Epoxidation

Electrochemical oxidation in water requires the formation of reactive oxygen species to be able to oxidize unsaturated hydrocarbons to epoxides, aldehydes, and ketones. These reactions, broadly classified as alternative oxidation reactions (AOR), directly compete with the prevalent oxygen evolution reaction (OER). In molecular catalysis, the Oxo-Wall dictates a transition from a stable oxo intermediate (OER active) to a meta-stable metal-oxo (OER inactive) generally occurs. In this work on heterogeneous catalysis, the same Oxo-Wall applies, however, a meta-stable oxo preferentially coordinates with lattice oxygen to form a more stable surface peroxo intermediate. A universal free energy onset of this process is identified at 3.39 eV under electrochemical activation in water and show that it is completely decoupled from the OER oxo species. Such decoupling gives rise to a new region of oxygen reactivity relevant for AOR where a selective oxidation of the unsaturated C-C bonds is predicted to occur instead of OER. A distinct AOR overpotential volcano is constructed and identify recently reported electrocatalysts, including palladium-platinum for propylene epoxidation and silver-nickel for ethylene epoxidation, along with others such as TiO 2 and CuO. Broader implications and limitations of electrochemical AOR are discussed, highlighting their potential to enable electrochemically enhanced thermal catalysis.

Electrocatalysis↗

DOE OSTI2020

Foundations for high-order, conservative cut-cell methods: Stable discretizations on degenerate meshes

Cut-cell methods for unsteady flow problems can greatly simplify the grid generation process and allow for high-fidelity simulations on complex geometries. However, cut-cell methods have been limited to low orders of accuracy. This is driven, largely, by the variety of procedures typically introduced to evaluate derivatives in a stable manner near the highly irregular embedded geometry. Here, a completely new approach, termed TEMO (truncation error matching and optimization), is taken to solve this problem. The approach is based on two simple and intuitive design principles. These principles directly allow for the construction of stable 8th To the best of the authors' knowledge, these are the highest orders ever achieved for a cut-cell discretization by a significant margin. This is done for both explicit and compact finite differences and is accomplished without any geometric transformations or artificial stabilization procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Deep Kronecker neural networks: A general framework for neural networks with adaptive activation functions

Here we propose a new type of neural networks, Kronecker neural networks (KNNs), that form a general framework for neural networks with adaptive activation functions. KNNs employ the Kronecker product, which provides an efficient way of constructing a very wide network while keeping the number of parameters low. Our theoretical analysis reveals that under suitable conditions, KNNs induce a faster decay of the loss than that by the feed-forward networks. This is also empirically verified through a set of computational examples. Furthermore, under certain technical assumptions, we establish global convergence of gradient descent for KNNs. As a specific case, we propose the Rowdy activation function that is designed to get rid of any saturation region by injecting sinusoidal fluctuations, which include trainable parameters. The proposed Rowdy activation function can be employed in any neural network architecture like feed-forward neural networks, Recurrent neural networks, Convolutional neural networks etc. The effectiveness of KNNs with Rowdy activation is demonstrated through various computational experiments including function approximation using feed-forward neural networks, solution inference of partial differential equations using the physics-informed neural networks, and standard deep learning benchmark problems using convolutional and fully-connected neural networks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality on the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray circular dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and a global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning the chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

X-ray spectroscopy↗

DOE OSTI2023

A >200 ka U-Th Based Chronology From Lacustrine Evaporites, Searles Lake, CA

Well-dated lacustrine records are essential to establish the timing and drivers of regional hydroclimate change. Searles Basin, California, records the depositional history of a fluctuating saline-alkaline lake in the terminal basin of the Owens River system draining the eastern Sierra Nevada. Here, we establish a U-Th chronology for the ~76-m-long SLAPP-SLRS17 core collected in 2017 based on dating of evaporite minerals. Ninety-eight dated samples comprising nine different minerals were evaluated based on stratigraphic, mineralogic, textural, chemical, and reproducibility criteria. After the application of these criteria, a total of 37 dated samples remained as constraints for the age model. A lack of dateable minerals between 145 and 110 ka left the age model unconstrained over the penultimate glacial termination (Termination II). We thus established a tie point between plant wax δD values in the core and a nearby speleothem δ 18 O record at the beginning of the Last Interglacial. We construct a Bayesian age model allowing stratigraphy to inform sedimentation rate inflections. We find that the >210 ka SLAPP-SRLS17 record contains five major units that correspond with prior work. The new dating is broadly consistent with previous efforts but provides more precise age estimates and enables a detailed evaluation of evaporite depositional history. We also offer a substantial revision of the age of the Bottom Mud-Mixed Layer contact, shifting it from ~130 ka to 178 ± 3 ka. The new U-Th chronology documents the timing of mud and salt layers and lays the foundation for climate reconstructions.

58 GEOSCIENCES↗

DOE OSTI2024

Quantum field theory, worldline theory, and spin magnitude change in orbital evolution

A previous paper [Z. Bern et al., Binary dynamics through the fifth power of spin at 𝑂⁡(𝐺 2 ), Phys. Rev. Lett. 130, 201402 (2023)] identified a puzzle stemming from the amplitudes-based approach to spinning bodies in general relativity: additional Wilson coefficients appear compared to current worldline approaches to conservative dynamics of generic astrophysical objects, including neutron stars. In this paper we clarify the nature of analogous Wilson coefficients in the simpler theory of electrodynamics. We analyze the original field-theory construction, identifying definite-spin states some of which have negative norms, and relating the additional Wilson coefficients in the classical theory to transitions between different quantum spin states. We produce a new version of the theory which also has additional Wilson coefficients, but no negative-norm states. We match, through 𝒪⁡(𝛼 2 ) and 𝒪⁡(𝑆 2 ), the Compton amplitudes of these field theories with those of a modified worldline theory with extra degrees of freedom introduced by releasing the spin supplementary condition. We build an effective two-body Hamiltonian that matches the impulse and spin kick of the modified field theory and of the worldline theory, displaying additional Wilson coefficients compared to standard worldline approaches. The results are then compactly expressed in terms of an eikonal formula. Our key conclusion is that, contrary to standard approaches, while the magnitude of the spin tensor is still conserved, the magnitude of the spin vector can change under conserved Hamiltonian dynamics and this change is governed by the additional Wilson coefficients. For specific values of Wilson coefficients the results are equivalent to those from a definite spin obeying the spin supplementary condition, but for generic values they are physically inequivalent. These results warrant detailed studies of the corresponding issues in general relativity.

classical black holes↗

DOE OSTI2025

How to falsify string theory at a collider

The string landscape accommodates a broad range of possible effective field theories. This poses a challenge for extracting verifiable predictions as well as falsifiable signatures of string theory. Motivated by these considerations, in this work we observe that all known stringy standard models support only low-dimensional representations of the gauge group. While it is in principle possible to produce contrived models with higher-dimensional representations, these generically appear in a tower of states with lighter ones in lower-dimensional representations, i.e., not in isolation. With this in mind, we consider the phenomenologically well-motivated scenario given by adding a single Majorana field in a real, 𝑛-dimensional representation of 𝑆⁢𝑈⁢(2) 𝐿 with 𝑛≥5 and nothing else . This scenario is not realized in any known string construction, and we conjecture that this is true of string theory in general. Detection of this scenario would thus amount to falsifying the (known) string landscape. We recast existing LHC searches for new electroweak states to extract updated bounds on this class of scenarios. Improved limits from future colliders and dark matter detection experiments provide additional routes to potentially falsifying string theory.

extensions of fermion sector↗

DOE OSTI2020

The challenges of theory-software translation

Background: Software is now ubiquitous within research. In addition to the general challenges common to all software development projects, research software must also represent, manipulate, and provide data for complex theoretical constructs. Ensuring this process of theory-software translation is robust is essential to maintaining the integrity of the science resulting from it, and yet there has been little formal recognition or exploration of the challenges associated with it. Methods: We thematically analyse the outputs of the discussion sessions at the Theory-Software Translation Workshop 2019, where academic researchers and research software engineers from a variety of domains, and with particular expertise in high performance computing, explored the process of translating between scientific theory and software. Results: We identify a wide range of challenges to implementing scientific theory in research software and using the resulting data and models for the advancement of knowledge. We categorise these within the emergent themes of design, infrastructure, and culture, and map them to associated research questions. Conclusions: Systematically investigating how software is constructed and its outputs used within science has the potential to improve the robustness of research software and accelerate progress in its development. We propose that this issue be examined within a new research area of theory-software translation, which would aim to significantly advance both knowledge and scientific practice.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Building on the Past: The Creation of the Wartime Laboratory

Today, Los Alamos National Laboratory spans nearly 40 square miles – almost twice the size of the New York City borough of Manhattan. There are approximately 1,000 buildings on LANL property and over 12,700 employees. Maintaining an institution the size of Los Alamos is a monumental task. “Constructing several buildings simultaneously, ensuring our super computers have a consistent supply of electricity, and removing a yard of snow from a facility the size of LANL requires a small army of highly trained and dedicated professionals,” says Kelly Beierschmitt, the Lab’s Deputy Director for Operations. In early 1943, Manhattan Project pioneers faced a monumental challenge as well: There was no Laboratory at all. In only a few months, Los Alamos was transformed from a quiet, very sparsely populated outpost to the thriving intellectual center of history’s most secret project that helped end World War II.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

FY24 accomplishments in preparation for startup of Activated Materials Laboratory (AML)

The Activated Materials Laboratory (AML) will be a new radiological facility at the Advanced Photon Source (APS) in Argonne National Laboratory (ANL), adjacent to the high-energy x-ray microscopy (HEXM) beamline in the long beamline building (LBB) constructed under the APS-upgrade (APS-U) project. The AML is a centralized facility to facilitate the safe conduct of experiments on activated materials at the APS. This report provides an overview of the status of the AML as a Nuclear Science User Facilities (NSUF) partner user facility in preparation for the general user access in 2025 upon the commissioning of the APS-U beamlines. The AML's scope, functionality and components are detailed. The NSUF partner beamlines’ commissioning status in the post-APS-U era is provided, along with the AML’s operational updates and operational plan.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

EV Charging Infrastructure Energization: An Overview of Approaches for Simplifying Processes and Accelerating Timelines to Processing EV Charging Load Service Requests

The United States has seen significant growth in electric vehicle (EV) adoption, leading to increased demand for EV charging infrastructure and electricity. Growth in electricity demand from EV charging, coupled with growth in other sectors like data centers and electrification of other sectors, is impacting electricity infrastructure and load service request processes after two decades of relatively flat electricity demand. While most electric vehicle charging occurs at home, enroute and depot charging for medium and heavy-duty vehicles, both using high-powered EV charging, are critical to meet electric vehicle operational needs. Over the past decade, EV charging infrastructure site developers, site hosts, and electric distribution utilities have navigated the process to integrate chargers onto the electric grid. Site developers and site hosts have expressed distress that the integration process for high-powered EV charging projects does not meet the needs of the EV market for timeliness or cost. High-powered charging stations typically require a load service request or an agreement with the local utility to connect to the grid. The process of energizing a new high-powered charging site can be complex and time consuming, often taking up to 2 years. This timeline is the result of current utility energization processes having been designed for construction projects that take longer to build (i.e., buildings). The specific challenges stem from various factors, including compartmentalization in application processes, the integration of EV charging process approvals with other distributed energy resources (DERs), and the need to ensure grid reliability. The energization process needs to evolve to meet the growing demand for high-powered EV charging. This white paper compiles information gathered through various conversations with key stakeholders, including utilities, utility regulators, EV charging operators, site developers, and authorities having jurisdiction (AHJ) as well as through an extensive literature review. This document identifies the challenges and provides potential solutions to streamline the process of connecting EV charging infrastructure to the power grid in the United States, serving as a starting point for future conversations around these solutions.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

MeV–GeV Gamma-Ray Emission from SNR G327.1–1.1 Discovered by the Fermi-LAT

Abstract We report the discovery of MeV–GeV γ -ray emission by the Fermi-LAT positionally coincident with the TeV pulsar wind nebula (PWN) HESS J1554–550 within the host supernova remnant (SNR) G327.1–1.1. The γ -ray emission is point-like and faint but significant (>4 σ ) in the 300 MeV–2 TeV energy range. We report here the Fermi-LAT analysis of the observed γ -ray emission followed by a detailed multiwavelength investigation to understand the nature of the emission. The central pulsar powering the PWN within G327.1–1.1 has not been detected in any wave band; however, it is likely embedded within the X-ray nebula, which is displaced from the center of the radio nebula. The γ -ray emission is faint and therefore a pulsation search to determine if the pulsar may be contributing is not feasible. Prior detailed multiwavelength reports revealed an SNR system that is old, τ ∼ 18,000 yr, where the interaction of the reverse shock with the PWN is underway or has recently occurred. We find that the γ -ray emission agrees remarkably well with a detailed broadband model constructed in a prior report based on independent hydrodynamical and semianalytic simulations of an evolved PWN. We further investigate the physical implications of the model for the PWN evolutionary stage incorporating the new Fermi-LAT data and attempt to model the distinct particle components based on a spatial separation analysis of the displaced PWN counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

The CMIP6 Data Request (DREQ, version 01.00.31)

The data request of the Coupled Model Intercomparison Project Phase 6 (CMIP6) defines all the quantities from CMIP6 simulations that should be archived. This includes both quantities of general interest needed from most of the CMIP6-endorsed model intercomparison projects (MIPs) and quantities that are more specialized and only of interest to a single endorsed MIP.The complexity of the data request has increased from the early days of model intercomparisons, as has the data volume.In contrast with CMIP5, CMIP6 requires distinct sets of highly tailored variables to be saved from each of the more than 200 experiments.This places new demands on the data request information base and leads to a new requirement for development of software that facilitates automated interrogation of the request and retrieval of its technical specifications.The building blocks and structure of the CMIP6 Data Request (DREQ), which have been constructed to meet these challenges, are described in this paper.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Evaluation of global teleconnections in CMIP6 climate projections using complex networks

In climatological research, the evaluation of climate models is one of the central research subjects. As an expression of large-scale dynamical processes, global teleconnections play a major role in interannual to decadal climate variability. Their realistic representation is an indispensable requirement for the simulation of climate change, both natural and anthropogenic. Therefore, the evaluation of global teleconnections is of utmost importance when assessing the physical plausibility of climate projections. We present an application of the graph-theoretical analysis tool δ-MAPS, which constructs complex networks on the basis of spatio-temporal gridded data sets, here sea surface temperature and geopotential height at 500 hPa. Complex networks complement more traditional methods in the analysis of climate variability, like the classification of circulation regimes or empirical orthogonal functions, assuming a new non-linear perspective. While doing so, a number of technical tools and metrics, borrowed from different fields of data science, are implemented into the δ-MAPS framework in order to overcome specific challenges posed by our target problem. Those are trend empirical orthogonal functions (EOFs), distance correlation and distance multicorrelation, and the structural similarity index. δ-MAPS is a two-stage algorithm. In the first place, it assembles grid cells with highly coherent temporal evolution into so-called domains. In a second step, the teleconnections between the domains are inferred by means of the non-linear distance correlation. We construct 2 unipartite and 1 bipartite network for 22 historical CMIP6 climate projections and 2 century-long coupled reanalyses (CERA-20C and 20CRv3). Potential non-stationarity is taken into account by the use of moving time windows. The networks derived from projection data are compared to those from reanalyses. Our results indicate that no single climate projection outperforms all others in every aspect of the evaluation. But there are indeed models which tend to perform better/worse in many aspects. Differences in model performance are generally low within the geopotential height unipartite networks but higher in sea surface temperature and most pronounced in the bipartite network representing the interaction between ocean and atmosphere.

58 GEOSCIENCES↗

DOE OSTI2020

Uranium Mill Tailings Radiation Control Act Title II DOE Due Diligence and Lessons Learned from a Previous Site Transfer - 20352

Title II of the Uranium Mill Tailings Radiation Control Act (UMTRCA) established that a government agency will provide perpetual care for closed uranium and thorium ore-processing sites that were operating under an NRC source material license in 1978 or were licensed thereafter. Commercial owners (licensees) operating under an NRC or agreement state specific license when UMTRCA was passed are responsible for conducting reclamation of any byproduct material remaining from uranium-ore processing operations in accordance with an NRC or agreement state approved reclamation plan. Reclamation includes both surface and groundwater remedies. Upon completion of reclamation and approval by NRC, the site is required to be transferred to either the host state or the DOE for long-term surveillance and maintenance. Since UMTRCA's enactment, six Title II sites have been transferred to DOE; an additional 24 Title II sites are anticipated to be transferred before 2050. DoE's role mandated under UMTRCA Title II as the long-term care custodian is to perform 'monitoring, maintenance, and emergency measures necessary to protect the public health and safety.' UMTRCA requires that the licensee pay a long-term surveillance charge 'sufficient to cover the annual costs of site surveillance.' However, at some sites such as the Bluewater, New Mexico, Disposal Site, this mandate has required additional effort and expense by DOE, beyond the originally anticipated and intended scope within UMTRCA, but within the authority of DOE under UMTRCA. In 1997, the Bluewater site became the second UMTRCA Title II site to be transferred to DOE. The site was the location of a uranium mill operated from 1953 until 1982. The specific licensee began site reclamation in 1991, and by 1995 all tailings and contaminated materials were encapsulated in two tailings disposal cells and other disposal areas. In addition to surface contamination, milling activities impacted groundwater in the two upper aquifers. In 1989, the specific licensee attempted active groundwater remediation; however, no significant reduction in contaminant concentrations was observed. As a result, the specific licensee applied to NRC for alternate concentration limits (ACLs) in 1990, which were approved in 1996 as being protective, after additional corrective actions were performed. Since transfer of the Bluewater site to DOE, unforeseen challenges have occurred, requiring additional actions. The first challenge is the occurrence of surface depressions located on the northern section of the main tailings disposal cell. The depressions were first observed during DoE's initial inspection in 1998; however, evidence of these can be observed on satellite images taken prior to transfer. Since being first observed, the depressions have continued to grow both in depth and areal extent. Due to the design of the main tailings disposal cell, the depressions impede storm water from being effectively shed off the 101- hectare (250-acre) top slope of the main tailings disposal cell. Instead, storm water accumulates in the depressions, forming a large ephemeral pond that has stored up to 16.3 x 10{sup 6} liters (4.3 million gallons) of stormwater. The ponding poses a potential risk to the integrity of the main tailings disposal cell in the case of a large storm event, with the potential to cause the pond to overtop and erode the cover material and underlying waste. DOE has taken a number of short-term actions to monitor, measure, and reduce the ponding and is currently working with the US Army Corps of Engineers to design and construct a repair. Additional challenges are associated with groundwater at the Bluewater site. Nine wells were present on the 1335-hectare (3300-acre) site upon transfer. Groundwater compliance was called into question after the State of New Mexico reduced its uranium groundwater standard from 5.0 to 0.03 milligrams per liter in 2004, and when an ACL for uranium was exceeded in a site monitoring well in 2010. Acquiring historical groundwater data and subsequent evaluations as well as additional DOE groundwater monitoring led to installing 10 new monitoring wells and performing additional site hydrogeology recharacterization. DOE continues to evaluate groundwater conditions at the site and works with the NRC to determine regulatory requirements and a path forward. As a result of lessons learned at the Bluewater site and other Title II sites, improved processes have been implemented at a programmatic level to increase due diligence before site transfer and prevent similar issues from occurring at other UMTRCA Title II sites under long-term management. DoE's due diligence process is documented in the Process for Transition of UMTRCA Title II Disposal Sites to DOE for Long-Term Surveillance and Maintenance and is designed to ensure that DOE has no technical or compliance concerns with regulatory decisions that might compromise protectiveness following site transfer to DOE. Implementation of the due diligence process has increased DoE's role prior to site transfer and has been effective in identifying potential issues. Actions by NRC and specific licensees, in response to enhanced due diligence efforts by DOE, are expected to minimize, if not totally prevent, the need for unanticipated actions by DOE pertaining to the surface and groundwater remedies after site transfer. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Collisional excitation of interstellar PN by H 2 : New interaction potential and scattering calculations

Here, rotational excitation of interstellar PN molecules induced by collisions with H 2 is investigated. We present the first ab initio four-dimensional potential energy surface (PES) for the PN–H 2 van der Waals system. The PES was obtained using an explicitly correlated coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)-F12b]. The method of interpolating moving least squares was used to construct an analytical PES from these data. The equilibrium structure of the complex was found to be linear, with H 2 aligned at the N end of the PN molecule, at an intermolecular separation of 4.2 Å. The corresponding well-depth is 224.3 cm -1 . The dissociation energies were found to be 40.19 cm -1 and 75.05 cm -1 for complexes of PN with ortho-H 2 and para-H 2 , respectively. Integral cross sections for rotational excitation in PN–H 2 collisions were calculated using the new PES and were found to be strongly dependent on the rotational level of the H 2 molecule. These new collisional data will be crucial to improve the estimation of PN abundance in the interstellar medium from observational spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗