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Ab Initio Study of the Renner-Teller Effect in the X2Πu Electronic State of B2H+2

✍ Scribed by M. Peric; B. Engels; S.D. Peyerimhoff

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 425 KB
Volume: 171
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1995.1135

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✦ Synopsis

A variational approach is applied to calculate the vibronic energy levels and the corresponding wavefunctions for the (X^{2} I_{u}) electronic state of (\mathrm{B}{2} \mathrm{H}{2}^{+}). The potential surfaces involving variations of the symmetric B-H stretching, B-B stretching, trans- and cis-bending, and the torsional coordinates are computed by means of the ab initio multireference configuration interaction method. Positions of the (K=0-3) vibronic levels in the energy range between 0 and (3000 \cdot \mathrm{cm}^{-1}) are predicted.

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