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Accurate ab initio calculations for the ground states of N2, O2 and F2

✍ Scribed by Stephen R. Langhoff; Charles W. Bauschlicher Jr.; Peter R. Taylor

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 548 KB
Volume: 135
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85208-9

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✦ Synopsis

Spectroscopic constants and dissociation energies for the ground states of N2, O2 and F2 determined at the CAS SCF MRCI correlation level are in excellent agreement with experiment when very large primitive valence and polarization one-particle Gaussian basis sets are employed. The dissociation energy (DC) for Nz is larger than experiment unless the 2s electrons are correlated. The basis set requirement for an accurate determination of D, is found to increase with the degree of multiple-bond character in the molecule.

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