Ab initio Study on the Electronic Structure of Mo2[(p-tol)NCHN(p-tol)]4 and Its Cation

Abstract

Abstract: Molecular orbital calculations by the B3LYPmethod have been carried out on the electronic structure of Mo₂(form)₄ and [Mo₂(form)₄]⁺, where (form)^-=[( p-tol)NCHN( p-tol)]^-. The nature of the quadruple-metal metal bonds in the Mo—Mo was discussed in detail. Molecular orbital ordering have little difference with the result obtained by using the SCF-Xα-SW method. Electronic absorption spectra for Mo₂(form)₄ and [Mo₂(form)₄]⁺ have been calculated by the single excitation configuration interactions(CIS) method and were compared with experimental result.

Key words: Mo₂(form)₄, Electronic structure, Ab initio calculation, Absorption spectrum

CLC Number:

O641

TrendMD:

YANG Guang-Hui, ZHANG Hong-Xing, TANG Au-Chin . Ab initio Study on the Electronic Structure of Mo₂[(p-tol)NCHN(p-tol)]₄ and Its Cation[J]. Chem. J. Chinese Universities, 2001, 22(4): 603.

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Ab initio Study on the Electronic Structure of Mo₂[(p-tol)NCHN(p-tol)]₄ and Its Cation

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