The DOI matches its Crossref record; 17 of the 17 references it cites were found in a registry or an index.
Conditions for the definition of a strictly diabatic electronic basis for molecular systems
Abstract
A strictly diabatic electronic basis is defined as one for which all components of the nuclear momentum coupling vanish. We examine the possibility that such a basis may exist, and we find that, in general, it does not. The only important exception is for diatomic states of the same symmetry. We also consider some conditions for the definition of an approximately diabatic electronic basis. For molecular systems with three or more nuclei, one can obtain useful approximate diabatic basis sets if the transverse (solenoidal) part of the coupling is negligible; this may occur, for example, if the part of the coupling due to the internuclear-distance dependence of the configurational wave functions is negligible as compared to that due to the internuclear-distance dependence of the configurational coefficients. We derive a criterion showing that such approximations may be useful and accurate if the role of the coupling is important over regions of sufficiently small linear dimensions.
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Cites
Mathematical Methods for Physicists
Arfken, G., & Mathews, J. (1972) · American Journal of Physics · doi:10.1119/1.1988084 · Cited by 4,038
Diabatic and Adiabatic Representations for Atomic Collision Problems
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Self-citationBaer, M. (1975) · Chemical Physics Letters · doi:10.1016/0009-2614(75)85599-0 · Cited by 475
Effects of Surface Crossing in Chemical Reactions: The H3+ System
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The molecular Aharonov—Bohm effect in bound states
Alden Mead, C. (1980) · Chemical Physics · doi:10.1016/0301-0104(80)85035-x · Cited by 333
Dynamical Jahn-Teller Effect in Hydrocarbon Radicals
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Studies of the Potential-Curve-Crossing Problem. II. General Theory and a Model for Close Crossings
Delos, J. B., & Thorson, W. R. (1972) · Physical Review A · doi:10.1103/physreva.6.728 · Cited by 198
Spectroscopic effects of conical intersections of molecular potential energy surfaces
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Domcke, W., & Yarkony, D. R. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103522 · Cited by 508
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00182 · Cited by 396
Self-citationNonadiabatic Events and Conical Intersections
Matsika, S., & Krause, P. (2011) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103450 · Cited by 309
Metadata
- Authors
- Mead, C. A., & Truhlar, D. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1982-12-15
- Volume
- 77
- Issue
- 12
- Pages
- 6090-6098
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2043453635
- Cited by
- 744
- References
- 17
- FWCI
- 3.89
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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