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New model of the electronic structure of the [Mo 6 X 8 (CN) 6 ] 6− clusters (XS, Se) based on the study of electron density distribution in the inner part of the Mo 6 polyhedron
Author(s) -
Baranovski V. I.,
Korolkov D. V.
Publication year - 2004
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.20014
Subject(s) - electronic structure , chemistry , cluster (spacecraft) , ab initio , octahedron , electron , crystallography , observable , electron density , density functional theory , crystal (programming language) , electron counting , quantum chemical , symmetry (geometry) , atomic physics , crystal structure , physics , computational chemistry , molecule , quantum mechanics , geometry , computer science , organic chemistry , programming language , mathematics
Abstract The geometric structure and bonding in [Mo 6 S 8 (CN) 6 ] 6− cluster were studied on the basis of quantum chemical ab initio and DFT (B3LYP) calculations with different basis sets. The geometry parameters of the Mo 6 S 8 core are in good agreement with the available crystal structure data. The electron density in the inner part of the Mo 6 octahedron is almost constant (∼0.04–0.06 e/au 3 ). There is also noticeable electron density on the edges and faces of the Mo 6 S 8 polyhedron. The model of the electronic structure of the cluster under consideration starts from the mobile electrons moving in the potential well of the spherical symmetry. The resulting states are classified according to orbital quantum number l (e.g., 1s, 1p, 1d, 1f). Subsequent crystal field splitting leads to observable consequence of the one electron states of the O h point group symmetry. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004