Ab initio study of the $^{1}A_{g}$ valence states of acetylene.
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Date
1990
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Publisher
Ohio State University
Abstract
Ab initio calculations (SCF, CASSCF and CI) on the valence excited states of $^{1}A_{g}$ symmetry of the ascetylene molecule are presented. Term energy values, equilibrium geometries, rotational and vibrational constants have been derived from. The results concerning the $\widetilde{C}^{\prime\prime}{^{1}}A_{g}$ state arising from the $\ldots (3b_{1})^{2} (4a_{g})^{2}$ configuration are in close agreement with a recent experimental study1 by UV double resonance techique. An ab initio interpretation of the Walsh diagrams is used to illustrate the important electron rearrangements that occur along the bending coordinate, explaninig the stabilization to strogly bent trans structures.
Description
$^{1}$ J.K. Lundberg. J.P. Piqure, Y. Chen, R. W. Field, 44th Symposium on Molecular Spectroscopy:. The Ohio State University, Colombus (1989) Laboratoire de Chimie Physiqure Mol\'{e}cularie, CP.160
Author Institution: Universite Libre de Bruxelles
Author Institution: Universite Libre de Bruxelles