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The direct calculation of diabatic states based on configurational uniformity
Abstract
In order to provide a practical framework for the calculation of diabatic (technically quasidiabatic) states, we generalize the diabatization procedures of Atchity and Ruedenberg to include more general types of crossings and avoided crossings of potential energy surfaces. The resulting diabatization procedure involves two steps: (i) the construction of diabatic orbitals and (ii) the construction of many-electron diabatic state functions in terms of the diabatic orbitals. The procedure for step (i) is more general than the previously proposed occupation number and natural orbital method, and the procedure for step (ii) remains valid even for chemical reactions that require multiple diabatic prototypes. The method is illustrated by applications to LiH, ozone, H2 dimer, and the reaction Li(2S,2P)+HF→LiF+H.
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Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
Cited by
BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
Worth, G. A., & Cederbaum, L. S. (2004) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094335 · Cited by 826
Biochemistry and Theory of Proton-Coupled Electron Transfer
Migliore, A., Polizzi, N. F., Therien, M. J., & Beratan, D. N. (2014) · Chemical Reviews · doi:10.1021/cr4006654 · Cited by 520
Metadata
- Authors
- Nakamura, H., & Truhlar, D. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-12-08
- Volume
- 115
- Issue
- 22
- Pages
- 10353-10372
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2029188935
- Cited by
- 227
- References
- 1
- FWCI
- 4.01
- Type
- journal article
- Language
- en
- Open access
- closed
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