A comparative study of effective core potential and full-electron calculations in Mo compounds. I. An analysis of topological properties of bond charge distribution

✍ Scribed by Anibal Sierraalta; Fernando Ruette

• Publisher: John Wiley and Sons
• Year: 1994
• Tongue: English
• Weight: 717 KB
• Volume: 15
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540150306

✦ Synopsis

Abstract

Effective core potential (ECP) and full‐electron (FE) calculations for MoS~4~^−2^, MoO~4~^−2^, and MoOCl~4~ compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for MoL bonds (L = S, O, Cl). Results clearly indicate that those approaches that include valence plus 4__s__ and 4__p__ electrons (ECP2 methods) are able to reproduce the topological properties of MoL bonds, charge distributions, and geometries with respect to those obtained by FE methods. ECP methods that consider only the 4__d__ and 5__s__ valence electrons (ECP1) fail in the calculation of molecular properties. The use of 5__p__ functions in ECP1 approaches produces a negative Mulliken charge on Mo. Bader's charges give more consistent results than Mulliken's ones. A new parameter for measuring the degree of ionicity is proposed. © 1994 by John Wiley & Sons, Inc.