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Ab initio spectroscopic constants and the equilibrium geometry of HCCF

✍ Scribed by P. Botschwina; M. Oswald; J. Flügge; Ä. Heyl; R. Oswald

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
822 KB
Volume
209
Category
Article
ISSN
0009-2614

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✦ Synopsis

An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD(T) level: r,(CH) = 1. 1.1961 A and R*,(CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each other and many predictions are made. The performance of CCSD(T) for the equilibrium geometries of ten different molecules is examined and excellent agreement with the best available equilibrium structures is found.

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