The non-diagonal matrix elements in the adiabatic Born-Oppenheimer approximation are considered. The effect of the Q-dependence of the electronic energy denominator is calculated explicitly for an arbitrary initial and final state. It is shown that the inclusion of this effect does not change the re
On the calculation of nonadiabatic terms in vibronic coupling models
β Scribed by J. Brickmann
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 443 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The vibronic activity revealed by the MCD spectra of benzene and formaldehyde has been investigated using the "orbital following" method for the vibronic integrals. The results agree reasonably well with experiment and with previous theoretical analyses. The most important terms contributing to the
The infrared and MVCD spectra of t, +a and t, +e combination bands in cubic molecules are related to those of the t, fundamental through a vibronic coupling model subject to non-Condon effects, yielding a magnetic moment of the t, + e state of approximately -f that of the t, and t, + a states.