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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 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.
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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:
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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