A modification of the Herzberg-Teller expansion for vibronic coupling
- 15 February 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (4) , 1193-1196
- https://doi.org/10.1063/1.1681181
Abstract
First‐order perturbation theory is used to obtain approximate Born‐Oppenheimer wavefunctions, the zeroth‐order wavefunctions being of the SCF LCAO MO CI type, with atomic orbitals ``following'' the nuclei. A practical determination of these functions within a CNDO/S scheme is presented. The intensities of forbidden transitions of formaldehyde and benzene are calculated with these functions and a comparison is made with previously reported results obtained by the conventional Herzberg‐Teller expansion.Keywords
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