Mathematical "non-analyticities" may occur in potential energy curves caicuiated by way of single configuration molecular orbital (MO) theory (at any level of sophistication), for processes in which the MO configuration is not conserved [I ] . Ways of avoiding these "non-analyticities" have been sug
Discontinuities in computed potential energy curves
β Scribed by A.R. Gregory
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 514 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
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