The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations
β Scribed by Marco A.C. Nascimento; William A. Goddard III
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 904 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
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,
Excitation energies and out-of-plane spatial character tz2) of the lowest nn\* sinplet and triplet states of tranr-1-3&hexatricne were described as a function of various basis sets and ciectron correlation procedures. Confiration interaction (Cl) utilized all single and double excitations, (1+2)CI,
Large scale configuration interaction calculations with AO basis sets including f-type species are employed to study the properties of the three 7r 2 states, X 3 Z-, a 1 A and b 1 N + of $2 and SO. The calculations confirm the b 1 l~ +-X 3 N-tran-1 + 3 sition energy of SO as well as the measured To