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[期刊论文]

Ab initio study of C4O4m- (m = 0,1,2,3,4): 2. The bonding, ionization potential and vibrational frequency

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author:

Zhou, L.-X. (Zhou, L.-X..) [1] | Huang, Z.-X. (Huang, Z.-X..) [2] | Tian, A.-M. (Tian, A.-M..) [3] | Unfold

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Abstract:

The electronic structures and ionization potentials of C4O4m- (m = 0,1,2,3,4) are calculated at the RHF(UHF)/6-31G, RHF(UHF)6-31G* and RHF(UHF) 6-31 + G levels using ab initio SCF and Boys localzed molecular orbital (LMO) approaches. The characteristic of bonding and the relationship between ionization potential and corresponding ΔESCF are discussed. Vibrational frequencies, IR intensities and intrinsic frequencies and force constants have also been calculated at the 6-31G level by analytical second derivatives at the optimized equilibrium geomtries. The results of the electronic structures and Boys LMO calculations and the vibrational analyses are consistent with the optimized equilibrium geometries.

Keyword:

Boys LMO; Chemical bonding; Ionization potential; Vibrational frequency

Community:

  • [ 1 ] [Zhou, L.-X.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China
  • [ 2 ] [Huang, Z.-X.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China
  • [ 3 ] [Tian, A.-M.]Department of Chemistry, Sichuan University, Chengdu, 610064, China
  • [ 4 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China
  • [ 5 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China

Reprint 's Address:

  • [Zhou, L.-X.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemisry, Fuzhou, 350002, China

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Source :

Acta Chimica Sinica

ISSN: 0567-7351

Year: 1999

Issue: 1

Volume: 57

Page: 45-46

0 . 3 1 7

JCR@1999

1 . 7 0 0

JCR@2023

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

30 Days PV: 1

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