Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “break”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

A Test of Thick-Target Nonuniform Ionization as an Explanation for Breaks in Solar Flare Hard X-Ray Spectra

Solar nonthermal hard X-ray (HXR) flare spectra often cannot be fitted by a single power law, but rather require a downward break in the photon spectrum. A possible explanation for this spectral break is nonuniform ionization in the emission region. We have developed a computer code to calculate the photon spectrum from electrons with a power-law distribution injected into a thick-target in which the ionization decreases linearly from 100% to zero. We use the bremsstrahlung cross-section from Haug (1997), which closely approximates the full relativistic Bethe-Heitler cross-section, and compare photon spectra computed from this model with those obtained by Kontar, Brown and McArthur (2002), who used a step-function ionization model and the Kramers approximation to the cross-section. We find that for HXR spectra from a target with nonuniform ionization, the difference (Delta-gamma) between the power-law indexes above and below the break has an upper limit between approx.0.2 and 0.7 that depends on the power-law index delta of the injected electron distribution. A broken power-law spectrum with a. higher value of Delta-gamma cannot result from nonuniform ionization alone. The model is applied to spectra obtained around the peak times of 20 flares observed by the Ramaty High Energy Solar Spectroscopic Imager (RHESSI from 2002 to 2004 to determine whether thick-target nonuniform ionization can explain the measured spectral breaks. A Monte Carlo method is used to determine the uncertainties of the best-fit parameters, especially on Delta-gamma. We find that 15 of the 20 flare spectra require a downward spectral break and that at least 6 of these could not be explained by nonuniform ionization alone because they had values of Delta-gamma with less than a 2.5% probability of being consistent with the computed upper limits from the model. The remaining 9 flare spectra, based on this criterion, are consistent with the nonuniform ionization model.

Holman, gordon↗

Updates to NASA’S Break-in-Prebreathe Flight Rules Due to Type II Decompression Sickness Risk Considerations

Investigation of a central neurological decompression sickness (DCS) case during hypobaric ground testing at Johnson Space Center (JSC) identified a ~3 min break-in-prebreathe (BiP) late in the prebreathe (13 min prior to depressurization) as the leading credible cause for the DCS case. This occurred despite applicable prebreathe payback rules being followed. Applicable NASA rules, for ground and flight, directed 2:1 payback of breaks up to 10 min in duration, regardless of when a break occurs relative to depress. Breaks lasting longer than 10 min require a complete restart of the prebreathe protocol. The adequacy of NASA’s BiP rules was evaluated prior to resuming any hypobaric ground testing or International Space Station (ISS) extravehicular activity (EVA). Of particular interest to the authors was the timing of the BiP in relation to the overall prebreathe timeline. Although there exists no agreed-upon definition, a ‘late’ BiP means towards the end of the prebreathe period, and in particular, the last hour prior to depressurization. The following information sources were reviewed prior to formulating recommendations: i) the type II DCS case report and findings from the investigation; ii) documented rationale for existing flight rules, iii) consultations with subject matter experts involved in definition of existing flight rules (several of whom had since left NASA); iv) relevant published literature; v) tissue gas loading model estimates; and vi) NASA’s operational experience with late breaks in prebreathe.

Andrew F J Abercromby↗

Human DNA polymerase η promotes RNA-templated error-free repair of DNA double-strand breaks

A growing body of evidence indicates that RNA plays a critical role in orchestrating DNA double-strand break repair (DSBR). Recently, we showed that homologous nascent RNA can be used as a template for error-free repair of double-strand breaks (DSBs) in the transcribed genome and to restore the missing sequence at the break site via the transcription-coupled classical nonhomologous end-joining (TC-NHEJ) pathway. TC-NHEJ is a complex multistep process in which a reverse transcriptase (RT) is essential for synthesizing the DNA strand from template RNA. However, the identity of the RT involved in the TC-NHEJ pathway remained unknown. Here, we report that DNA polymerase eta (Pol η), known to possess RT activity, plays a critical role in TC-NHEJ. We found that Pol η forms a multiprotein complex with RNAP II and other TC-NHEJ factors, while also associating with nascent RNA. Moreover, purified Pol η, along with DSBR proteins PNKP, XRCC4, and Ligase IV can fully repair RNA templated 3'-phosphate-containing gapped DNA substrate. In addition, we demonstrate here that Pol η deficiency leads to accumulation of R-loops and persistent strand breaks in the transcribed genes. Finally, we determined that, in Pol η depleted but not in control cells, TC-NHEJ-mediated repair was severely abrogated when a reporter plasmid containing a DSB with several nucleotide deletion within the E. coli lacZ gene was introduced for repair in lacZ-expressing mammalian cells. Thus, our data strongly suggest that RT activity of Pol η is required in error-free DSBR.

59 BASIC BIOLOGICAL SCIENCES↗

Reassessing Double-Ended Guillotine Break Requirements: Evidence-Based Analysis of Regulatory Assumptions After Five Decades of Nuclear Operation

After five decades of nuclear power operation encompassing more than 20,000 reactor-years across 35 countries and 647 reactors, zero double-ended guillotine breaks (DEGBs) have been documented in commercial reactor coolant systems—despite DEGB being the fundamental design-basis assumption driving Emergency Core Cooling System (ECCS) sizing, structural protection requirements, and containment design specifications. This report examines the basis for DEGB requirements in nuclear power plant design. The DEGB postulate assumes the instantaneous, complete circumferential severance of the largest diameter pipes in reactor coolant systems, driving major design requirements under 10 Code of Federal Regulations 50.46, General Design Criterion 4 and containment design specifications. The United States (4,880 reactor-years) and France (2,505 reactor-years) contribute the largest operational datasets. Probabilistic assessments estimate direct DEGB occurrence probabilities with extremely low event frequencies, far below the 10-5/reactor-year thresholds typically used to define non-credible events in nuclear-safety analyses; i.e., events with probability this low fall into beyond-design-basis events. Current material-science knowledge demonstrates that the ductile steel materials used in nuclear piping systems exhibit stable crack-growth behavior fundamentally incompatible with instantaneous severance. International regulatory experience, particularly Germany’s comprehensive break-preclusion implementation, and successful leak-before-break (LBB) applications in almost all of U.S. pressurized water reactor units validate that alternatives can maintain safety performance while reducing economic burden. Current DEGB protection systems impose estimated lifetime costs of hundreds of millions of dollars per unit, over the life of a plant across the nuclear industry (including ongoing costs), representing substantial resource allocation toward scenarios with extremely low probability. Although this report acknowledges uncertainties regarding long-term aging effects, potential synergistic degradation mechanisms, and site-specific seismic considerations that warrant continued evaluation as regulatory policy evolves, there remains no documented evidence that a DEGB has occurred as a consequence of the conditions or mechanisms described in this report. This report acknowledges the Nuclear Regulatory Commission’s (NRC’s) recent efforts—outlined in the draft Interim Staff Guidance (ISG) NRC-DSS-ISG-2025-XX (“Treatment of Certain Loss-of-Coolant Accident Locations as Beyond-Design-Basis Accidents Draft Interim Staff Guidance”)—to reduce overly conservative requirements for large-break loss of coolant accidents through technical justifications and exemptions. However, extensive operating experience and validated methodologies—such as LBB and in-service inspection programs—demonstrate that the probability of a DEGB in reactor coolant-loop piping is extremely low, even under seismic conditions. The authors and reviewers of this report recommend that DEGB be removed as a design-basis event through formal rulemaking, rather than case-by-case exemptions, to better reflect credible failure modes, align with current data, and align with modern, risk-informed safety analysis.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Cascading from $\mathscr{N}$ = 2 supersymmetric Yang–Mills theory to confinement and chiral symmetry breaking in adjoint QCD

We argue that adjoint QCD in 3 + 1 dimensions, with any SU(N) gauge group and two Weyl fermion flavors (i.e. one adjoint Dirac fermion), confines and spontaneously breaks its chiral symmetries via the condensation of a fermion bilinear. We flow to this theory from pure $\mathscr{N}$ = 2 SUSY Yang–Mills theory with the same gauge group, by giving a SUSY-breaking mass M to the scalars in the $\mathscr{N}$ = 2 vector multiplet. This flow can be analyzed rigorously at small M, where it leads to a deconfined vacuum at the origin of the $\mathscr{N}$ = 2 Coulomb branch. The analysis can be extended to all M using an Abelian dual description that arises from the N multi-monopole points of the $\mathscr{N}$ = 2 theory. At each such point, there are N −1 hypermultiplet Higgs fields h$^{i=1,2}_m$, which are SU(2) R doublets. We provide a detailed study of the phase diagram as a function of M, by analyzing the semi-classical phases of the dual using a combination of analytic and numerical techniques. The result is a cascade of first-order phase transitions, along which the Higgs fields h i m successively turn on, and which interpolates between the Coulomb branch at small M, where all h$^{i}_m$ = 0, and a maximal Higgs branch, where all h$^{i}_m$ ≠ 0, at sufficiently large M. We show that this maximal Higgs branch precisely matches the confining and chiral symmetry breaking phase of two-flavor adjoint QCD, including its broken and unbroken symmetries, its massless spectrum, and the expected large-N scaling of various observables. The spontaneous breaking pattern SU(2) R → U(1) R , consistent with the Vafa–Witten theorem, is ensured by an intricate alignment mechanism for the h$^{i}_m$ in the dual, and leads to a CP 1 sigma model of increasing radius along the cascade.

D’Hoker, Eric [Univ. of California, Los Angeles, C↗

Spectroscopic signatures of time-reversal symmetry breaking superconductivity

The collective mode spectrum of a symmetry-breaking state, such as a superconductor, provides crucial insight into the nature of the order parameter. In this work, we study two collective modes which are unique to unconventional superconductors that spontaneously break time reversal symmetry. We show that these modes are coherent and underdamped for a wide variety of time-reversal symmetry breaking superconducting states. By further demonstrating that these modes can be detected using a number of existing experimental techniques, we propose that our work can be leveraged as a form of “collective mode spectroscopy” that drastically expands the number of experimental probes capable of detecting time-reversal symmetry breaking in unconventional superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A continuous symmetry breaking measure for finite clusters using Jensen-Shannon divergence

A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical approach based on the Jensen-Shannon divergence. The measure is calculated by comparing the transformed atomic density function with its original. Software code is presented that carries the calculations out numerically using Monte Carlo methods. The behavior of this symmetry breaking measure is tested for various cases including finite size crystallites (where the surfaces break the crystallographic symmetry), atomic displacements from high symmetry positions, and collective motions of atoms due to rotations of rigid octahedra. Finally, the approach provides a powerful tool for assessing local symmetry breaking and offers new insights that can help researchers understand how different structural distortions affect different symmetry operations.

atomic & molecular structure↗

Mass enhancement in 3 d and s - p perovskites from symmetry breaking

In some d-electron oxides, the measured effective mass m* exptl has long been known to be significantly larger than the model effective mass m* model deduced from mean-field band theory, i.e., m* exptl =βm* model , where β>1 is the “mass-enhancement” or “mass-renormalization” factor. Previous applications of density functional theory (DFT), based on a symmetry-restricted structure with the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement. This fact has been taken as evidence of strong electronic correlation, often described via the symmetry-restricted dynamic mean-field approach of the many-body theory, being the exclusive enabling physics. This paper uses instead a static density functional approach that does not restrict positional or spin degrees of freedom (symmetry-broken structures). This approach analyzes the contributions of different symmetry-broken modalities to mass enhancement for a few nominally highly correlated d-electron perovskites as well as the nominally uncorrelated, closed-shell s-p bonding perovskites. It shows that the energy-lowering symmetry-broken spin effects (e.g., nonzero local moment in the paramagnetic phase) and structural effects (e.g., atomic displacement) as described in mean-field DFT already manifest mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO 3 , SrTiO 3 , BaTiO 3 , and LaMnO 3 , as well as p-electron perovskites CsPbI 3 and SrBiO 3 , including both metals (SrVO 3 ) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry-breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. Positional symmetry breaking that leads to mass enhancement includes octahedral rotation in halide perovskites such as CsPbI 3 , Jahn-Teller-like Q${+}\atop{2}$ distortion in LaMnO 3 , and bond disproportionation in SrBiO 3 , while magnetic symmetry breaking resulting in mass enhancement includes the formation of a distribution of local moments in SrVO3 that averages to zero in the paramagnetic phase. Not all symmetry breaking leads to significant mass enhancement, e.g., the rather small octahedral rotations in the nearly perfectly cubic SrTiO 3 cause negligible mass enhancement, as do the paraelectric displacements in BaTiO 3 . In principle, by ergodicity, the two descriptions, i.e., the symmetry-restricted dynamic approach with a single time-fluctuating magnetic moment and the symmetry-broken mean-field approach with a static distribution of spatially fluctuated local moments, are not mutually exclusive but are a choice of representation and consequently, a choice of computational efficiency. In approximate implementations, the symmetry-broken mean-field approach appears to remove much of what was strong correlation in dynamically correlated symmetry-restricted solutions, leaving smaller (“weak”) residual correlation with respect to the exact solution.

36 MATERIALS SCIENCE↗

Symmetry Breaking and Error Correction in Open Quantum Systems

Symmetry-breaking transitions are a well-understood phenomenon of closed quantum systems in quantum optics, condensed matter, and high energy physics. However, symmetry breaking in open systems is less thoroughly understood, in part due to the richer steady-state and symmetry structure that such systems possess. For the prototypical open system—a Lindbladian—a unitary symmetry can be imposed in a “weak” or a “strong” way. We characterize the possible $\mathbb{Z}_n$ symmetry-breaking transitions for both cases. In the case of $\mathbb{Z}_2$, a weak-symmetry-broken phase guarantees at most a classical bit steady-state structure, while a strong-symmetry-broken phase admits a partially protected steady-state qubit. Viewing photonic cat qubits through the lens of strong-symmetry breaking, we show how to dynamically recover the logical information after any gap-preserving strong-symmetric error; such recovery becomes perfect exponentially quickly in the number of photons. Further, our study forges a connection between driven-dissipative phase transitions and error correction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Insulating band gaps both below and above the Néel temperature in d -electron LaTi O 3 , LaV O 3 , SrMn O 3 , and LaMn O 3 perovskites as a symmetry-breaking event

Metal d-electron oxides having an odd number of electrons per cell should exhibit band degeneracy at the Fermi energy, making them, in band theory, formally metallic. In many cases, however, these are “false metals”, as evidenced by the observation that many ABO 3 oxide perovskites with a magnetic 3d B-atom are observed to be insulators both below and above the Néel temperature. These inconsistencies between experimental observation and expectation have historically been resolved by invoking degeneracy-breaking physics, based largely on -pure electron effects, such as strong interelectronic correlation for d-electron compounds (the Mott mechanism). Such explanations generally consider microscopic lattice or magnetic degrees of freedom (m-DOF) as largely passive spectators, not a cause of the formally metallic being an insulator. Yet, it has long been known that ABO 3 perovskites can manifest an arrangement of m-DOFs in the form of octahedral tilting, bond dimerization, Jahn-Teller distortions, and ordering of local magnetic moments. It appears reasonable that such structural and magnetic local degrees of freedom need to be allowed to compete with purely electronic strong correlation. To answer this question, we explored a range of d-electron oxide perovskites exemplified by the archetypes LaTiO 3 , LaVO 3 , SrMnO 3 , and LaMnO 3 with 1, 2, 3, or 4 d -electrons, respectively. Using a mean-field-like electronic structure method (here, density functional theory), we find that a combination of magnetic symmetry breaking with structural distortions can account for insulating band gaps in this series while at the same time correctly predicting for the control case an intrinsic paramagnetic metal in SrVO 3 as symmetry-breaking is insufficiently strong to remove the degeneracy. Finally, this indicates that calculating quantitatively local magnetic and positional symmetry-breaking motifs in unit cells that avoid averaging at the outset over the low symmetry motifs can provide consistent trends in a Mott transition without Mott U.

36 MATERIALS SCIENCE↗

SEIN: Breaking Barriers Resilient Energy System Analysis [Slides]

The Solar Energy Innovation Network (SEIN) is a collaborative research program that supports multi-stakeholder teams in researching and sharing solutions to real-world challenges associated with solar energy adoption. The Breaking Barriers project was selected to participate in the Solar Energy Innovation Network, Round 2, and was led by Groundswell, a D.C.-based clean energy project developer. The Breaking Barriers team included Partnership for Southern Equity, Atlanta University Center campus facility managers and professors, the City of Atlanta's Neighborhood Planning Unit T, and Georgia Power Company. The project aimed to design and construct innovative urban energy resiliency hubs integrating microgrid technology, solar generation, and energy storage in Atlanta colleges and communities. The hubs will help these historically Black colleges and universities (HBCUs) and the energy-burdened broader community in West Atlanta be more resilient, in addition to informing new course curricula at Atlanta University Center campuses. With many possible options for the system's battery size, the Breaking Barriers team needed insight into the relationships between BESS size, economic performance, and resilience at Spelman College's Manley Center. These insights are crucial for entering procurement negotiations with project developers, establishing resilience capabilities that the HBCU campuses can plan around, and guiding the team's fundraising targets. This analysis includes estimates of PV and battery performance, costs, savings, and resilience for multiple battery sizes. In order to provide power during a grid outage, the resilient energy system also needs to be connected to the Manley Center in a safe and island-able manner (electrically isolated from the grid). Analysis of potential electrical configurations and estimated setup costs is key to successfully entering a required interconnection agreement with Georgia Power, as well as informing requests for engineering firms to construct the system. This analysis includes conceptual options and rough order of magnitude cost estimates for electrically interconnecting the resilient energy system to the Manley Center and the grid. The Breaking Barriers team used this analysis to select preferred system characteristics and design for the resilient energy system.

14 SOLAR ENERGY↗

A numerical model of gravity wave breaking and stress in the mesosphere

The goal of the study is to calculate numerically the deceleration and heating caused by breaking gravity waves. The effect of the radiative dissipation of the wave is included as vertical-wavelength-dependent Newtonian cooling. The parameterization for zonal deceleration is extended by breaking gravity waves (Lindzen, 1981) to include the turbulent diffusion of heat and momentum. After describing the numerical model, the numerical results are presented and compared with the parameterizations in a noninteractive model of the mean zonal wind. Attention is then given to the transport of constituents by gravity waves and the attendant turbulent zone. It is noted that if gravity wave breaking were not an intermittent process, gravity wave stresses would produce an adiabatic mesosphere with a zonal mean velocity close to the phase speed of the breaking wave.

Schoeberl, M. R.↗

A study of environmental characterization of conventional and advanced aluminum alloys for selection and design. Phase 2: The breaking load test method

A technique is demonstrated for accelerated stress corrosion testing of high strength aluminum alloys. The method offers better precision and shorter exposure times than traditional pass fail procedures. The approach uses data from tension tests performed on replicate groups of smooth specimens after various lengths of exposure to static stress. The breaking strength measures degradation in the test specimen load carrying ability due to the environmental attack. Analysis of breaking load data by extreme value statistics enables the calculation of survival probabilities and a statistically defined threshold stress applicable to the specific test conditions. A fracture mechanics model is given which quantifies depth of attack in the stress corroded specimen by an effective flaw size calculated from the breaking stress and the material strength and fracture toughness properties. Comparisons are made with experimental results from three tempers of 7075 alloy plate tested by the breaking load method and by traditional tests of statistically loaded smooth tension bars and conventional precracked specimens.

Sprowls, D. O.↗

Finite amplitude gravity waves: Harmonics, advective steepening, breaking and saturation

A simple theory is presented which determines details of the breaking and saturation of a gravity wave as it propagates upward in the atmosphere. Breaking and saturation are here due to nonlinear advection analogous to the breaching of a surface wave and to the breaking of a planetary wave. Much simplification is obtained by the assumption that in a wave packet consisting of a primary wave and its harmonics, the primary wave remains dominant. This assumption, referred to a quasi-monochromatic approximation, is suggested by observations. Determined by this approximate theory are: a detailed picture of the waveform as it steepens and breaks; harmonics of the wave; the turbulence generation; and an underlying relationship between superadiabatic lapse rate and saturation by wave-wave interactions.

Weinstock, J.↗

Effect of current on spectrum of breaking waves in water of finite depth

This paper presents an approximate method to compute the mean value, the mean square value and the spectrum of waves in water of finite depth taking into account the effect of wave breaking with or without the presence of current. It is assumed that there exists a linear and Gaussian ideal wave train whose spectrum is first obtained using the wave energy flux balance equation without considering wave breaking. The Miche wave breaking criterion for waves in finite water depth is used to limit the wave elevation and establish an expression for the breaking wave elevation in terms of the elevation and its second time derivative of the ideal waves. Simple expressions for the mean value, the mean square value and the spectrum are obtained. These results are applied to the case in which a deep water unidirectional wave train, propagating normally towards a straight shoreline over gently varying sea bottom of parallel and straight contours, encounters an adverse steady current whose velocity is assumed to be uniformly distributed with depth. Numerical results are obtained and presented in graphical form.

Tung, C. C.↗

Climatology of the stratospheric polar vortex and planetary wave breaking

The distribution of Ertel's potential vorticity (PV) on the 850 K isentropic surface is used to establish a climatology for the transient evolution of the planetary scale circulation in the Northern Hemisphere winter midstratosphere. PV distributions are computed from gridded NMC daily temperature and height maps for the 10 and 30 mb levels, and show that a very good approximation for 850 K PV can be derived from 10 mb heights and temperatures alone. It is assumed that reversals of the latitudinal gradient of PV, localized in longitude and latitude may be regarded as signatures of planetary wave breaking. Wave breaking identified by such signatures tends to occur mainly in the vicinity of the Aleutian anticyclone, with a secondary maximum over Europe. The area of the polar vortex, defined as the area enclosed by PV contours greater than a certain critical value, is strongly influenced by wave breaking. Erosion of the polar vortex due to transport and mixing of PV leads to a preconditioned state, when defined in terms of vortex area, that always occurs prior to major stratospheric warmings. During winters with little PV transport or mixing, the vortex area evolves rather uniformly in response to radiative forcing. During winters with major sudden warmings, the wave breaking signature as defined here first appears at low values of PV, then rapidly moves toward higher values as the vortex area is reduced and the 'surf-zone' structure becomes well defined.

Baldwin, Mark P.↗

Breaking Kelvin-Helmholtz waves and cloud-top entrainment as revealed by K-band Doppler radar

Radars have occasionally detected breaking Kelvin-Helmholtz (KH) waves under clear-air conditions in the atmospheric boundary layer and in the free troposphere. However, very few direct measurements of such waves within clouds have previously been reported and those have not clearly documented wave breaking. In this article, we present some of the most detailed and striking radar observations to date of breaking KH waves within clouds and at cloud top and discuss their relevance to the issue of cloud-top entrainment, which is believed to be important in convective and stratiform clouds. Aircraft observations reported by Stith suggest that vortex-like circulations near cloud top are an entrainment mechanism in cumuliform clouds. Laboratory and modeling studies have examined possibility that KH instability may be responsible for mixing at cloud top, but direct observations have not yet been presented. Preliminary analyses shown here may help fill this gap. The data presented in this paper were obtained during two field projects in 1991 that included observations from the NOAA Wave Propagation Laboratory's K-band Doppler radar (wavelength = 8.7 mm) and special rawinsonde ascents. The sensitivity (-30 dBZ at 10 km range), fine spatial resolution (375-m pulse length and 0.5 degrees beamwidth), velocity measurement precision (5-10 cm s-1), scanning capability, and relative immunity to ground clutter make it sensitive to non-precipitating and weakly precipitating clouds, and make it an excellent instrument to study gravity waves in clouds. In particular, the narrow beam width and short pulse length create scattering volumes that are cylinders 37.5 m long and 45 m (90 m) in diameter at 5 km (10 km) range. These characteristics allow the radar to resolve the detailed structure in breaking KH waves such as have been seen in photographic cloud images.

Martner, Brooks E.↗

Symmetry breaking in O4(+): An application of the Brueckner coupled-cluster method

A recent calculation of the antisymmetric stretch frequency for the rectangular structure of quartet O4(+) using the singles and doubles quadratic configuration interaction method with a perturbational estimate of connected triple excitations (QCISD(T)) method gave a value of 3710 cm(exp -1). This anomalous frequency is shown to be a consequence of symmetry breaking effects, which occur even though the QCISD(T) solution derived from a delocalized SCF reference function lies energetically well below the two localized (symmetry-broken) solutions at the equilibrium geometry. The symmetry breaking is almost eliminated at the CCSD level of theory, but the small remaining symmetry breaking effects are magnified at the CCSD(T) level of theory so that the antisymmetric stretch frequency is still significantly in error. The use of the Brueckner coupled cluster method, however, leads to a symmetrical solution which is free of symmetry breaking effects, with an antisymmetric stretch frequency of 1322 cm(exp -1), in good agreement with our earlier calculations using the complete active space self consistent field/complete active space state interaction (CASSCF/CASSI) method.

Barnes, Leslie A.↗