The Intersection of Potential Energy Surfaces in Polyatomic Molecules
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Chemical physics without the Born-Oppenheimer approximation: The molecular coupled-cluster methodFitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.Effect of the geometric phase on the dynamics of the hydrogen-exchange reaction.Non-adiabatic dynamics close to conical intersections and the surface hopping perspective.The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications.Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules.Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation.State-averaged Monte Carlo configuration interaction applied to electronically excited states.Isomerization around a C=N double bond and a C=C double bond with a nitrogen atom attached: thermal and photochemical routes.Multistate vibronic interactions in difluorobenzene radical cations. I. Electronic structure calculations.Geometric phase and gauge connection in polyatomic molecules.Crossing conditions in coupled cluster theory.Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.Multi-state vibronic interactions in the 1,2,3-trifluorobenzene radical cation.Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: adiabatic to diabatic potential energy surfaces and nuclear dynamics.Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.Single surface beyond Born-Oppenheimer equation for a three-state model Hamiltonian of Na3 cluster.An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics.The electronic nonadiabatic coupling term: can it be ignored in dynamic calculations?Ab initio constructed diabatic surfaces of NO2 and the photodetachment spectra of its anion.Quantization of particle transportElectron-vibron interactions in charged fullerenes. I. Berry phasesTesting time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersectionValence bond theory for chemical dynamicsConical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectoriesReaction rates of H(H2), D(H2), and H(D2) van der Waals molecules and the threshold behavior of the bimolecular gas‐phase rate coefficientMolecular geometric phase from the exact electron-nuclear factorizationAccurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactionsIs HO3− multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anionQuadratic coupling treatment of the Jahn-Teller effect in the triply-degenerate electronic state of CH4+: Can one account for floppiness?Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisitedOn phase factors and geometric phases in isotopes of H3: A line integral studyConical Intersections Leading to Chemical Reactions in the Gas and Liquid Phases
P2860
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P2860
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
description
im Juni 1975 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 1975
@uk
name
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@en
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@nl
type
label
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@en
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@nl
prefLabel
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@en
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@nl
P356
P1476
The Intersection of Potential Energy Surfaces in Polyatomic Molecules
@en
P2093
H. C. Longuet-Higgins
P304
P356
10.1098/RSPA.1975.0095
P577
1975-06-24T00:00:00Z