TCB Publications - Abstract

Klaus Schulten and Martin Karplus. On the origin of a low-lying forbidden transition in polyenes and related molecules. Chemical Physics Letters, 14:305-309, 1972.

SCHU72 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 ($^{1}A_{g}$) state appears below the strongly allowed ($^{1}B_{u}$) state.

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