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Citation: Meng Ling-Peng, Zheng Shi-Jun, Cai Xin-Hua. Theoretical Studies in the Reaction of Atomic O(³P) with CS₂[J]. Acta Physico-Chimica Sinica, ;1999, 15(11): 990-996. doi: 10.3866/PKU.WHXB19991107 shu

Theoretical Studies in the Reaction of Atomic O(³P) with CS₂

1.
Department of Chemistry,Hebei Teachers University,Shijiazhuang 050091

Received Date: 24 February 1999
Available Online: 15 November 1999

Ab initio calculation, intrinsic reaction coordinate (IRC) tracing and topological analysis of electron density have been carried out for the reaction of atomic O(3P)with CS2. Minima and saddle points leading to the formation of CS+SO, S+OCS and S2+CO were found. Stationary points were located at the UHF/6 31G*level and the energies were corrected at the UMP2/6 31G*level. Stationary points on each one of the three reaction channels were confirmed by the IRC tracing. Topological analysis of electron density was employed for investigating the changes of chemical bonds in the reaction process. The calculated result reveals that all minima and transition states have Cs symmetry, i.e., the Cs symmetry is maintained on the whole pathway for every reaction channel. The reaction channel (1), O+CS2→CS+SO, is easier to be achieved than the other two because of its low energy barrier. It is in agreement with the experimental observations. The detailed information for the reaction mechanism has been discussed.
- Ab initio,
- Reactionmechanism,
- Intrinsicreaction coordinate,
- Topological analysis of electron density
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Theoretical Studies in the Reaction of Atomic O(3P) with CS2

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通讯作者: 陈斌, bchen63@163.com

Theoretical Studies in the Reaction of Atomic O(³P) with CS₂