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Semi-empirical calculation of potential surface for polyatomic systems

✍ Scribed by Noboru Tanaka

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
195 KB
Volume
54
Category
Article
ISSN
0009-2614

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✦ Synopsis

Potential energy formula of polyatomic systems include many multiple exchange integrals. These multiple exchange mtegrals can be decomposed into 'diatomic" integrals by using the Mulhken approximation. The potential surface can then be calculated numerically. The result of this work applied to the HJ system is presented.

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