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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13

Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals

Abstract Spin‐orbit natural transition orbital (SO‐NTO) methodology, recently developed in our group for complete and restricted active space (CAS/RAS) wavefunction calculations, is applied to analyze triplet‐to‐singlet emission in transition metal complexes. The lowest‐energy (longest‐wavelength) spin‐forbidden transition is studied for for [Ir(pbt)2(acac)] and [Re(CO)4(pbt)] and the complexes [W(CO)4(bpy)] and [Mo(CO)4(bpy)]. For the latter complexes, spin‐forbidden transitions from higher spin‐triplet levels are additionally analyzed. SO‐NTOs are compared with spin‐free NTOs for the transitions under consideration. The major assignment of a spin‐forbidden transition is obtained from the spin‐free NTO analysis, while the source of intensity of the electronic transition is revealed by the SO‐NTOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Moments of axial-vector GPD from lattice QCD: quark helicity, orbital angular momentum, and spin-orbit correlation

In this work, we present a lattice QCD calculation of the Mellin moments of the twist-2 axial-vector generalized parton distribution (GPD), $\overset{\sim }{H}\left(x,\xi, t\right)$ , at zero skewness, ξ, with multiple values of the momentum transfer, t. Our analysis employs the short-distance factorization framework on ratio-scheme renormalized quasi-GPD matrix elements. The calculations are based on an N f = 2 + 1 + 1 twisted mass fermions ensemble with clover improvement, a lattice spacing of a = 0.093 fm, and a pion mass of m π = 260 MeV. We consider both the iso-vector and iso-scalar cases, utilizing next-to-leading-order perturbative matching while omitting the disconnected contributions and gluon mixing in the iso-scalar case. For the first time, we determine the Mellin moments of $\overset{\sim }{H}$ up to the fifth order. From these moments, we discuss the quark helicity and orbital angular momentum contributions to the nucleon spin, as well as the spin-orbit correlations of the quarks. Additionally, we perform a Fourier transform over the momentum transfer, which allows us to explore the spin structure in the impact-parameter space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗

Nuclear-Electronic Orbital Ehrenfest Dynamics

The recently developed real-time nuclear-electronic orbital (RT-NEO) approach provides an elegant framework for treating electrons and selected nuclei, typically pro- tons, quantum mechanically in nonequilibrium dynamical processes. However, the RT-NEO approach neglects the motion of the other nuclei, preventing a complete de- scription of the coupled nuclear-electronic dynamics and spectroscopy. In this work, we describe the dynamical interaction between the other nuclei and the electron-proton subsystem with the mixed quantum-classical Ehrenfest dynamics method. The NEO- Ehrenfest approach propagates the electrons and quantum protons in a time-dependent variational framework, while the remaining nuclei move classically on the correspond- ing average electron-proton vibronic surface. This approach includes the non-Born- Oppenheimer eects between the electrons and quantum protons with RT-NEO and between the classical nuclei and the electron-proton subsystem with Ehrenfest dynam- ics. Spectral features for vibrational modes involving both quantum and classical nuclei are resolved from the time-dependent dipole moments. Moreover, nuclear quantum ef- fects are included directly in nonadiabatic dynamics simulations. The excited state intramolecular proton transfer in the o-hydroxybenzaldehyde molecule is shown to be faster and to exhibit a larger kinetic isotope eect with NEO-Ehrenfest compared to classical Ehrenfest dynamics. This work shows that the NEO-Ehrenfest method is a powerful tool to study dynamical processes with coupled electronic and nuclear degrees of freedom.

Zhao, Luning↗

Exploring orbital angular momentum and spin-orbit correlations for gluons at the Electron-Ion Collider

In our previous work [S. Bhattacharya , ], we introduced a pioneering observable aimed at experimentally detecting the orbital angular momentum (OAM) of gluons. Our focus was on the longitudinal double spin asymmetry observed in exclusive dijet production during electron-proton scattering. We demonstrated the sensitivity of the cos ϕ angular correlation between the scattered electron and proton as a probe for gluon OAM at small x and its intricate interplay with gluon helicity. This current work provides a comprehensive exposition, diving further into the aforementioned calculation with added elaboration and in-depth analysis. We reveal that, in addition to the gluon OAM, one also gains access to the spin-orbit correlation of gluons. We supplement our work with a detailed numerical analysis of our observables for the kinematics of the Electron-Ion Collider. In addition to dijet production, we also consider the recently proposed semi-inclusive diffractive deep inelastic scattering process, which potentially offers experimental advantages over dijet measurements. Finally, we investigate quark-channel contributions to these processes and find an unexpected breakdown of collinear factorization. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗