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author:

Wu, L. (Wu, L..) [1] | Zhang, Y. (Zhang, Y..) [2] | Hu, J. (Hu, J..) [3] | Zhou, L. (Zhou, L..) [4] | Li, J. (Li, J..) [5]

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Scopus

Abstract:

Using the ab initio method, the vibrational and electronic spectra of binuclear molybdenum clusters which contain Mo 2 O(n)S(4-n)(n = 0-4) core were investigated. The main absorption bands in the IR spectra of these clusters are assigned and compared with each other, especially for the case of the trans isomers. The electronic spectra were studied by performing the CIS calculations. The ground state and the first excited state of the clusters were discussed by using the natural bond orbital method. It is shown that the band corresponding to the longest wavelength can be assigned to three kinds of transition types. Two transitions, σ(Mo-Mo) → π*(Mo-X(t))(X = S,O) and σ(Mo-Mo) → σ*(Mo-Mo), can be seen in most cases.

Keyword:

M-M bonding; Molybdenum-sulfur clusters; Vibrational and electronic spectra

Community:

  • [ 1 ] [Wu, L.]State Key Lab. of Struct. Chemistry, Fuzhou,Fujian, 350002, China
  • [ 2 ] [Zhang, Y.]State Key Lab. of Struct. Chemistry, Fuzhou,Fujian, 350002, China
  • [ 3 ] [Hu, J.]State Key Lab. of Struct. Chemistry, Fuzhou,Fujian, 350002, China
  • [ 4 ] [Zhou, L.]State Key Lab. of Struct. Chemistry, Fuzhou,Fujian, 350002, China
  • [ 5 ] [Li, J.]State Key Lab. of Struct. Chemistry, Fuzhou,Fujian, 350002, China
  • [ 6 ] [Li, J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian, 350002, China

Reprint 's Address:

  • [Li, J.]State Key Lab. of Structure Chem., Fuzhou, Fujian 350002, China

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Source :

Journal of Molecular Structure: THEOCHEM

ISSN: 0166-1280

Year: 1999

Issue: 1-3

Volume: 460

Page: 27-35

1 . 1 4

JCR@1999

1 . 3 7 1

JCR@2012

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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