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On the dilemma of the potential energy calculations with geometry optimization for spectroscopic purposes: application to a two-dimensional problem

✍ Scribed by M. Villa; Q.G. Herrera-Perez; Y.G. Smeyers

Book ID: 108312897
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 62 KB
Volume: 306
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(99)00439-x

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On the dilemma of potential energy calcu

On the dilemma of potential energy calculations with geometry optimization for spectroscopic purposes

✍ Yves G. Smeyers; Maria Villa 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 282 KB

Theoretical techniques for determining the potential energy functions for methyl rotation with full geometry optimization are examined. It is shown that, although the methyl group loses C 3 symmetry because of the environmental effects reflected in the optimization, the threefold permutational prope