期刊
JOURNAL OF CHEMICAL PHYSICS
卷 144, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4940426
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资金
- Harvey Mudd College
- National Science Foundation [CHE-1361031]
- NSF-ROA program
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1361031] Funding Source: National Science Foundation
We present a simple quasi-diabatization scheme applicable to spectroscopic studies that can be applied using any wavefunction for which one-electron properties and transition properties can be calculated. The method is based on rotation of a pair (or set) of adiabatic states to minimize the difference between the given transition property at a reference geometry of high symmetry (where the quasi-diabatic states and adiabatic states coincide) and points of lower symmetry where quasi-diabatic quantities are desired. Compared to other quasi-diabatization techniques, the method requires no special coding, facilitates direct comparison between quasi-diabatic quantities calculated using different types of wavefunctions, and is free of any selection of configurations in the definition of the quasi-diabatic states. On the other hand, the method appears to be sensitive to multi-state issues, unlike recent methods we have developed that use a configurational definition of quasi-diabatic states. Results are presented and compared with two other recently developed quasi-diabatization techniques. (C) 2016 AIP Publishing LLC.
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