An approtimauon is proposed ior ulctitions of average propcrtics of high-lying vrbntronal states of polyatomrcs. The method employs a statisttul model for the wavefunctions. The appro\lmstron was tested apmst elact, extenrivc numcrid results for transition moment dlstnbutrons in two-mode model sysrc
Calculation of Wavefunctions for the Excited States of Polyatomic Molecules
β Scribed by Segal, Gerald A.
- Book ID
- 115489706
- Publisher
- American Institute of Physics
- Year
- 1970
- Tongue
- English
- Weight
- 987 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
## Abstract A set of programs has been developed to calculate molecular spinβorbit interaction with Gaussianβtype wavefunctions in connection with the popular GAUSSIAN 76 program. The spinβorbit contributions to the fine structure of O~2~ (__X__^3^β~__g__~^β^), NH (__X__^3^β^β^), and CH~2~ (__X__^3
The excited states of CO, 1120 and NH; have been c&Wed by the singly excjted canfipuration interaction method using two large basis sets, one of which contained diffuse functions in order to dcscrldi Rydberg states-Results are found to be in good agreement with experiment for both excitation energie