Ab initio MRSD-CI calculations of the ground and the two lowest-lying excited states of pyrene
โ Scribed by Yasumasa Bito; Norihiro Shida; Takeshi Toru
- Book ID
- 108312047
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 158 KB
- Volume
- 328
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The energy v&es of the Io\\est "22 Feshbach resonzmce in rbe I l-15 eV region nre cafculnted m a rel~t~~ef~ smdI but carefully optimized ST0 basis set. ;\dd%ional information is obt.Gncd for the Z& rescxnant state. The dominnnt configuretions in the nsvefunctions are given.
Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi