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An ab initio CI study of the lowest electronic states of the HPF molecule

✍ Scribed by Britta L. Schürmann; David B. Knowles; Gerhard Hirsch; Robert J. Buenker

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
659 KB
Volume
145
Category
Article
ISSN
0009-2614

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✦ Synopsis

The potential energy surfaces for the two lowest states of the HPF molecule are computed using an ab initio multireference single-and doubleexcitation MRD CI method employing an A0 basis of slightly better than double-zeta plus polarisation quality. Spectroscopic constants for both the X *A" and A 2A' slates are reported, as well as computed Franck-Condon factors for the associated vibrational transitions, in order to assist experimentalists in the identification of this species. Additional calculations showing a pattern of avoided crossings between the lowest three 2A' excited states in the P-F stretching mode are considered which indicate possible difficulties in trapping the HPF system in the A 'A' state.

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