The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations
β Scribed by Marco A.C. Nascimento; William A. Goddard III
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 940 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
## Abstract The allβelectron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have be
Some o +x\* supcrexcited states of the trans-l,3-butadiene molcule have been calculated in order to establish them as possible candidates for the 9.52 eV and 11.04 eV transitions observed in the electron impact spectra of this molecule. Four states have been solved self-consistently (7a, -r2a,, 2b,