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author:

Zhou, LX (Zhou, LX.) [1] | Huang, ZX (Huang, ZX.) [2] | Tian, AM (Tian, AM.) [3] | Wu, LM (Wu, LM.) [4] | Hu, JM (Hu, JM.) [5] | Li, JQ (Li, JQ.) [6]

Indexed by:

SCIE PKU CSCD

Abstract:

The electronic structures and ionization potential of C4S4m- (m=0,1,2,3,4) are calculated at the RHF(UHF)/6-31G, RKF(UHF)/6-31G* and RHF(UHF)/6-31+G levels using ab initio SCF and Boys localized molecular orbital (LMO) approaches. The characteristic of bonding and the relationship between ionization potential and corresponding Delta E-SCF are discussed. Vibrational frequencies, IR intensities, intrinsic frequencies and force constants have been calculated at the 6-31G level by analytical second derivatives at the optimized equilibrium geometries. The results of the electronic structure 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 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 3 ] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

Reprint 's Address:

  • 周立新

    [Zhou, LX]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Email:

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 1999

Issue: 3

Volume: 18

Page: 192-198

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

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: 1

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