Atoms in Valence Bond – AiVB. Synopsis and test results

Autor:	Joop H. van Lenthe, Marcin Zielinski
Rok vydání:	2010
Předmět:	Chemistry General Physics and Astronomy Bond order Modern valence bond theory Chemical bond Sextuple bond Quantum mechanics Physics::Atomic and Molecular Clusters Single bond Valence bond theory Physical and Theoretical Chemistry Atomic physics Valence electron Generalized valence bond
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::926115ec7e31ea82898b14c3e2ae7c4d https://doi.org/10.1016/j.cplett.2010.09.081 Zobrazit plný text záznamu Full Text from ScienceDirect