Theoretical study of the valence π→π∗ excited states of polyacenes: Benzene and naphthalene
✍ Scribed by Hashimoto, T.; Nakano, H.; Hirao, K.
- Book ID
- 121241750
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 535 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471286
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
It is shown that the excited singlet ($8 o --) state (v) of planar ethylene in both the Llarkee-Fdck zn& z-electron configuration interaction descriptions is quite diffuse. The extent of the F-orbital in the ii-direction as measured by (22) is 42 a$ in the V state as compared to 2.7 a; in the corres
Multireference perturbation theory with complete active space self-Ž . consistent field CASSCF reference functions is applied to the study of the valence ª \* excited states of 1,3-butadiene, 1,3,5-hexatriene, 1,3,5,7-octatetraene, and 1,3,5,7,9-decapentaene. Our focus was put on determining the nat