CRITICAL STUDY OF VIBRONIC INTERACTION CALCULATIONS
- 1 September 1957
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Physics
- Vol. 35 (9), 1123-1132
- https://doi.org/10.1139/p57-120
Abstract
A detailed study of the published non-empirical and semiempirical calculations of vibronic (vibrational-electronic) interactions in the 1B1u and 1B2u states of benzene is carried out. It is found that, in all but the most detailed non-empirical theory of vibronic interactions (Liehr and Moffitt 1957a), the Goeppert-Mayer and Sklar (1938) benzene electronic wave functions are too crude to adequately describe such interactions. Also, it is shown that the previously proposed semi-empirical theories of vibronic interactions (Craig 1950; Liehr 1955; Liehr and Moffitt 1957b; Murrell and Pople 1956) are derivable from the more exact theory of Liehr and Moffitt (1957a) only with the aid of rather "herculean" assumptions.Keywords
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