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Ab initioLCAO MO SCF calculation of potential surface of the NO2 molecule

✍ Scribed by Keiko Morita; Hiroshi Sato; Eiichi Ishiguro

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
245 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The SCF potential surface of the ground state for NO~2~ was calculated by using program JAMOL 3. The McLean–Loew–Berkowitz CGTO's were used as basis functions. One of the two Nο£ΏO distance R is fixed to 2.25 a.u. and the other one r and the ONO angle ΞΈ are varied from 2.25 to 5.0 a.u. and from 0Β° to 180Β°, respectively. The potential surface has the minimum around r = 2.50 a.u. and ΞΈ = 120Β°, where the energy is found to be βˆ’203.954 a.u.

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