Abstract
It is demonstrated that the inclusion of double-excited configurations in semi-empirical and a priori calculations of polyenes leads to a significant alteration of the spectrum. In agreement with the recent experiment of Hudson and Kohler, a forbidden (1Ag) state appears below the strongly allowed (1Bu) state.
Original language | English (US) |
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Pages (from-to) | 305-309 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 14 |
Issue number | 3 |
DOIs | |
State | Published - Jun 1 1972 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry