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An ab initio quartic force field and the fundamental frequencies ofo-benzyne

✍ Scribed by Ota Bludsky´; Vladimi´r Sˇpirko; Rika Kobayashi; Poul Jørgensen

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
416 KB
Volume
228
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 have been determined using second-order perturbation theory. Theoretical predictions reproduce the majority of the experimental data to a degree of agreement which allows a complete assignment of all the fundamental frequencies of o-benzyne.

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