✦ LIBER ✦

Potential energy surface of the system CO + O: An ab initio study on the OCO bond formation

✍ Scribed by A. Amore Bonapasta; M. Bossa; A. Lapiccirella

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 266 KB
Volume: 19
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560190624

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✦ Synopsis

Abstract

Quantum mechanical computations on the potential energy surface of the system CO + O at an SCF–MO ab initio level are presented and discussed. The calculations are performed on a minimal basis set of atomic functions. Comparison with results obtained with extended basis sets are also presented.

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