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The ab initio calculation of the band origin and vibrational frequencies of the Ã-X̃ system of HNCl using the non-rigid bender hamiltonian

✍ Scribed by P.R. Bunker; David B. Knowles; Britta L. Schürmann; Robert J. Buenker

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 416 KB
Volume: 139
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80170-7

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✦ Synopsis

A three-dimensional fit of ab initio MRD CI potential data has been made for the lowest two electronic states of the HNCl molecule (2 'A" and .& 'A'), and the corresponding vibrational frequencies and rotational energies have been computed using the non-rigid bender Hamiltonian. For the ground state the vibrational frequencies obtained are Y, =2942 cm-', vz= 1232 cm-', and u) = 549 cm -I, while the corresponding values for the first excited state are 3524,947 and 836 cm-' respectively. We calculate T,(A 'A') = 16200 cm-', T,,(A 2A')= 16400 cm-', and the Franck-Condon maximum, x(0,3,1)-g(O,O.O), is calculated to be at 19200cm-i (5200A).

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