✦ LIBER ✦

Variational calculations of bound and quasi-bound states of HCO (J=0 and 1) and comparison with experiment

✍ Scribed by Joel M. Bowman; Bela Gazdy

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 532 KB
Volume: 200
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80016-5

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✦ Synopsis

We report exact vibrational energies of all bound and numerous quasi-bound states of HCO for total angular momenta J=O and 1. TheJ= 0 and 1 calculations are done with a Legendre polynomial tit to the three-dimensional ab initio potential of Harding. Additional J= 0 calculations are done for a modified potential based on the ab initio one. Comparisons are made with available experimental data, and in agreement with that data, HCO is found to behave as a slightly asymmetric top. We predict a large dependence of the rotational A constant with the bending state of HCO, and explain this result by examination of several wavefunctions for excited bend states.

Intioduction

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