Calculation of Wavefunctions for the Excited States of Polyatomic Molecules
- 1 July 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 53 (1), 360-370
- https://doi.org/10.1063/1.1673789
Abstract
A new method for the calculation of the wavefunctions of the excited states of polyatomic molecules is presented. The method is independent of the symmetry of the state under consideration. Sample calculations on a number of molecules have been carried out in the INDO approximation, and the results, which represent a considerable improvement over comparable configuration interaction calculations, are presented.Keywords
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