On the origin of a low-lying forbidden transition in polyenes and related molecules

Klaus J Schulten; M. Karplus

doi:10.1016/0009-2614(72)80120-9

On the origin of a low-lying forbidden transition in polyenes and related molecules

Klaus J Schulten, M. Karplus

Physics

Research output: Contribution to journal › Article

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 (¹A_g) state appears below the strongly allowed (¹B_u) state.

Original language	English (US)
Pages (from-to)	305-309
Number of pages	5
Journal	Chemical Physics Letters
Volume	14
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(72)80120-9
State	Published - Jun 1 1972

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

Cite this

Schulten, K. J., & 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

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Access to Document

10.1016/0009-2614(72)80120-9