Quadratic potential functions for the boron trihalides

General quadratic compliance constants have been evaluated for the boron trihalides using frequency data and Coriolis coupling constants obtained from a variety of sources. Coriolis data from band contour analysis are too imprecise to help determine the E′ symmetry potential constants. Solutions obt...

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Bibliographic Details
Published inJournal of molecular spectroscopy Vol. 75; no. 3; pp. 363 - 367
Main Authors Rafalko, J.J., Rzepa, H.S., Swanson, B.I.
Format Journal Article
LanguageEnglish
Published Elsevier Inc 01.06.1979
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Summary:General quadratic compliance constants have been evaluated for the boron trihalides using frequency data and Coriolis coupling constants obtained from a variety of sources. Coriolis data from band contour analysis are too imprecise to help determine the E′ symmetry potential constants. Solutions obtained using Cyvin's Coriolis constants appear to be reasonable on the basis of trends in the valence compliants and interaction displacement coordinates. The semiempirical SCF-MO scheme MNDO has been employed to establish prior constraints of the interaction displacement coordinates in the estimate of the quadratic potential constants for BF 3 and BCl 3.
ISSN:0022-2852
1096-083X
DOI:10.1016/0022-2852(79)90082-1