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Influence of polarization fluctuations on the electronic structure of molecular solids

✍ Scribed by C.B. Duke; T.J. Fabish; A. Paton

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
446 KB
Volume
49
Category
Article
ISSN
0009-2614

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The influence of the classical polar medium fluctuation on the nonradiative transition rate in molecules is considered. Change of the vibrational frequencies under electron excitation is taken into account. In the Gauss᎐Markov approximation for the fluctuation and the linear model of the vibrational

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The experimental electron density in diborane is compared with the dynamic one derived from an SCF density calculated by an extended plus polarization basis set. The effect of the polarization functions is a lengthening of the B-H bonds and the best agreement is now obtained for the experimental geo