The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
MCSCF study of the avoided curve crossing of the two lowest 1Σ+ states of LiF
Abstract
Potential energy, dipole moment, and transition moment functions have been calculated for the two lowest 1Σ+ states of LiF using MCSCF wave functions. By optimizing both states simultaneously with a particular choice of configurations it is possible to account for the major part of the correlation energy difference of the neutral and ionic states and to obtain the correct separation of the states at infinite internuclear distance. A simple method to obtain a diabatic description of the two states is proposed. In the crossing region nonadiabatic coupling elements have been calculated.
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Citations
Cites
Diabatic and Adiabatic Representations for Atomic Collision Problems
Smith, F. T. (1969) · Physical Review · doi:10.1103/physrev.179.111 · Cited by 1,012
Werner, H.-J., & Meyer, W. (1976) · Molecular Physics · doi:10.1080/00268977600100651 · Cited by 640
Self-citationMolecular Wave Functions and Inelastic Atomic Collisions
Lichten, W. (1967) · Physical Review · doi:10.1103/physrev.164.131 · Cited by 530
Baer, M. (1975) · Chemical Physics Letters · doi:10.1016/0009-2614(75)85599-0 · Cited by 475
Resonant Charge Exchange in Atomic Collisions
Lichten, W. (1963) · Physical Review · doi:10.1103/physrev.131.229 · Cited by 432
Meyer, W. (1976) · The Journal of Chemical Physics · doi:10.1063/1.432551 · Cited by 353
Self-citationFinite perturbation calculations for the static dipole polarizabilities of the first-row atoms
Werner, H., & Meyer, W. (1976) · Physical Review A · doi:10.1103/physreva.13.13 · Cited by 326
Self-citationDiabatic States of Molecules- Quasistationary Electronic States
O'Malley, T. F. (1971) · Advances in Atomic and Molecular Physics · doi:10.1016/s0065-2199(08)60361-9 · Cited by 306
Long-range configuration interaction of ionic and covalent states
Grice, R., & Herschbach, D. R. (1974) · Molecular Physics · doi:10.1080/00268977400100131 · Cited by 262
Theoretical study of curve crossing: ab initio calculations on the four lowest 1Σ+ states of LiF
Kahn, L. R., Hay, P. J., & Shavitt, I. (1974) · The Journal of Chemical Physics · doi:10.1063/1.1682533 · Cited by 127
Cited by
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
Ben-Nun, M., Quenneville, J., & Martínez, T. J. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp994174i · Cited by 834
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
Quantum algorithm for obtaining the energy spectrum of molecular systems
Wang, H., Kais, S., Aspuru-Guzik, A., & Hoffmann, M. R. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b804804e · Cited by 109
Metadata
- Authors
- Werner, H.-J., & Meyer, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1981-05-15
- Volume
- 74
- Issue
- 10
- Pages
- 5802-5807
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2090622080
- Cited by
- 344
- References
- 12
- FWCI
- 4.01
- Type
- journal article
- Language
- en
- Open access
- closed
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