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An Improved Anharmonic Potential for CHF3

✍ Scribed by Günter Klatt; Andrew Willetts; Nicholas C. Handy; Riccardo Tarroni; Paolo Palmieri

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
321 KB
Volume
176
Category
Article
ISSN
0022-2852

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✦ Synopsis

We have investigated the potential energy surface of CHF 3 theoretically using standard quantum chemical methods. The harmonic force field was obtained by an MP2 calculation, while the cubic and quartic components have been evaluated at the SCF level in Cartesian coordinates. Finally we scaled the geometry and the potential in symmetry coordinates to reproduce the experimental ground state rotational constants, fundamentals, overtones, and quartic and sextic centrifugal distortion constants of two isotopomers.

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