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Ab initio potential energy surfaces for the reaction of BH2 with NO

✍ Scribed by John A. Harrison; Robert G.A.R. Maclagan

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 310 KB
Volume: 155
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87179-9

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✦ Synopsis

Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.

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