Ab Initio Study on the Electronic Structures and the Spectra Properties of the Mo2X4(X＝S,O)Clusters

Abstract

Abstract: Using ab initio method, the electronic structures of the clusters containing the cis (Ⅰ)/ trans (Ⅰ') Mo₂S₄ and Mo ₂O₄(Ⅱ) core have been studied. The (4s4p2d) pseudopotential basis set of Mo atom has been chosen for the calculations of the dinuclear molybdenum clusters by optimizing the geometry of cluster(Ⅰ). The chemical bondings of three clusters are discussed by using the natural bond orbital(NBO) method and comparing with the similar dinuclear tungsten clusters. The IRvibration frequencies of three clusters have been calculated, the main absorption bands are assigned and compared with each other. The electronic spectra have been calculated using the CISmethod, it is shown that the lowest excited states of three clusters are the result from two transitions, σ_(Mo-Mo)→ π _{(Mo-X_t^*)_{(X=S,O) and σ_(Mo-Mo)→ σ_(Mo-Mo^*), and the contribution of the former are greater.}}

Key words: Dinuclear molybdenum clusters, IR spectra, Electronic spectra, Chemical bond

CLC Number:

O641.2

TrendMD:

ZHANG Yong-Fan, WU Li-Ming, LI Jun-Qian, HUANG Zun-Xing, HU Jia-Ming, ZHOU Li-Xin . Ab Initio Study on the Electronic Structures and the Spectra Properties of the Mo₂X₄(X＝S,O)Clusters[J]. Chem. J. Chinese Universities, 1998, 19(10): 1659.

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Ab Initio Study on the Electronic Structures and the Spectra Properties of the Mo₂X₄(X＝S,O)Clusters

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