Topological analysis of valence electron charge distributions from semiempirical and  ab initio  methods | Zendy

HÔ Minhhuy | Zendy; Schmider Hartmut | Zendy; Edgecombe Kenneth E. | Zendy; Smith Vedene H. | Zendy

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Topological analysis of valence electron charge distributions from semiempirical and ab initio methods

Author(s) -

HÔ Minhhuy,

Schmider Hartmut,

Edgecombe Kenneth E.,

Smith Vedene H.

Publication year - 1994

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560520822

Subject(s) - wave function , diatomic molecule , ab initio , charge density , chemistry , atomic orbital , topological quantum number , valence (chemistry) , charge (physics) , molecule , molecular orbital , computational chemistry , topology (electrical circuits) , atomic physics , electron , physics , quantum mechanics , mathematics , combinatorics

Topological properties of the charge density \documentclass{article}\pagestyle{empty}\begin{document}$ \rho (\vec r) $\end{document} of a series of diatomic molecules, as well as ethane, ethene, and acetylene are calculated at the Hartree–Fock level employing various basis sets, and by the AM 1 method. The effect of the core orbitals on the bonding regions in these molecules is examined. The results help to evaluate the utility of AM 1 wavefunctions for analyzing the topological properties of the charge density. © 1994 John Wiley & Sons, Inc.

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