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author:

Zhou, LX (Zhou, LX.) [1] | Huang, ZX (Huang, ZX.) [2] | Tian, AM (Tian, AM.) [3] | Zhang, YF (Zhang, YF.) [4] (Scholars:章永凡) | Li, JQ (Li, JQ.) [5]

Indexed by:

Scopus SCIE PKU CSCD

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 Delta E-SCF 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 ] Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

Reprint 's Address:

  • 周立新

    [Zhou, LX]Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Email:

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Source :

ACTA CHIMICA SINICA

ISSN: 0567-7351

CN: 31-1320/O6

Year: 1999

Issue: 1

Volume: 57

Page: 40-46

0 . 3 1 7

JCR@1999

1 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

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: 3

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