Theoretical study of valence and Rydberg excited states of benzene revisited
β Scribed by Tomohiro Hashimoto; Haruyuki Nakano; Kimihiko Hirao
- Book ID
- 114143071
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 134 KB
- Volume
- 451
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
## Abstract The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space selfβconsistent field and completed active space second order perturbation methods with the atomic natural orbital (ANOβL) basis set. Through calculations of vertical excitat
The excited siztes of F2 have been ~vestiga~ed as a function of the internuclear distance by a series of c~n~~ur~t~u~ interactiun crtkulations. Numerous avoided curve-cro&ngs between valence, Rydberg (3s and 3p), and ionic (FfF3 electronic states have been found. Transition moments from the ground s