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Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules

✍ Scribed by Pulay, P.


Book ID
117992197
Publisher
Taylor and Francis Group
Year
1969
Tongue
English
Weight
527 KB
Volume
17
Category
Article
ISSN
0026-8976

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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