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) |
|---|---|
| Pages (from-to) | 305-309 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 14 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jun 1 1972 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Schulten, K., & Karplus, M. (1972). On the origin of a low-lying forbidden transition in polyenes and related molecules. Chemical Physics Letters, 14(3), 305-309. https://doi.org/10.1016/0009-2614(72)80120-9