Atoms in Valence Bond – AiVB. Synopsis and test results
Autor: | Joop H. van Lenthe, Marcin Zielinski |
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Rok vydání: | 2010 |
Předmět: | |
Zdroj: | Chemical Physics Letters. 500:155-160 |
ISSN: | 0009-2614 |
Popis: | The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the available framework of the VBSCF [17,18] as implemented in TURTLE [19]. The fundamental theoretical tools, to explain the AiVB concept, are shown and the initial test results are presented. |
Databáze: | OpenAIRE |
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