Citation: Cao Ze-Xing, Huang Hong-Xin, Tian An-Min. Theoretical Studies of the Excited States and Intra-ionic Charge Transfer of O-3[J]. Acta Physico-Chimica Sinica, 1996, 12(02): 97-101. doi: 10.3866/PKU.WHXB19960201
O-3激发态电子结构及内部电荷转移理论研究
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关键词:
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O-3;激发态电子结构
- / 电荷转移
- / Ab initio计算
English
Theoretical Studies of the Excited States and Intra-ionic Charge Transfer of O-3
The optimized geometries, energies and harmonic vibrational frequencies of the doublet and quadruplet electronic states of O3- are theoretically predicted at the UHF/631+G*, MCSCF and CISD/MCSCF level. The geometry of the ground has Cs syrnmetry, and bond lengths of 1. 369 and 1.350Å, and a bond angle of 115.7° at the MCSCF level. The excitation energies for transitions 2A2←X2A", 2A’←X 2A" and 2B2← X 2A"I are 2.648, 1.372 and 1 .463 eV, respectively. For the quadruplet states of the ozonide anion the van der Waals complexes only are found. The intra-ionic charge transfers for the X2A", 2A’ and 4∑- states are investigated. The reactions 2A"→2B2→2A",2A’→ 2A1→2A’ and 4∑-→4∑g→4∑- have activation barriers of 1.281, 13.344 and 81.484 kcal﹒mol-1, and rate constants of 3.254×1011 ,4.688×102 and 2.653×10-49 s-1, respectively.
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Key words:
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O-3
- / Electronic structures of the excited state
- / Charge transfer
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