摘要
The optiAnzed 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 1.35OA, 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 ouly are found. The intra-ionic chaxge tranfers for the X ’A",2A’ and 4∑- states are investigated. The reactions 2A" - ’B, - ’A", ’A’-’A, -2Aland 4∑-→ 4∑g →4∑- have activation barriers of 1.281, 1a.344 and 81.484 kcal.mol-1 land rate constants of 3.254X 1o11 1 4.688 x 1o2 and 2.653 X tolWs-1 ) respectively.
The optiAnzed 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 1.35OA, 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 ouly are found. The intra-ionic chaxge tranfers for the X 'A',2A' and 4∑- states are investigated. The reactions 2A' - 'B, - 'A', 'A'-'A, -2Aland 4∑-→ 4∑g →4∑- have activation barriers of 1.281, 1a.344 and 81.484 kcal.mol-1 land rate constants of 3.254X 1o11 1 4.688 x 1o2 and 2.653 X tolWs-1 ) respectively.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第2期97-101,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
激发态
电子结构
电荷转移
臭氧离子
O_3^-, Electronic structures of the excited states,Charge transfer,Ab initio calculations
