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An ab initio SCF calculation of the general quartic force field for HNO

✍ Scribed by Botschwina, Peter

Book ID
121684718
Publisher
Taylor and Francis Group
Year
1976
Tongue
English
Weight
233 KB
Volume
32
Category
Article
ISSN
0026-8976

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The ab initio SCF, MCSCF and MP2 molecular energies, gradients and Hessians have been evaluated at 33 points for the ground electronic state of the o-benzyne molecule. The corresponding potential energy surfaces have been fitted to obtain a quartic force field from which the fundamental frequencies