Quantum Chemical and Theoretical Kinetics Study of the O(3P) + CS2 Reaction

被引：9

作者：

Saheb, Vahid ^{[1
]}

机构：

[1] Shahid Bahonar Univ Kerman, Dept Chem, Kerman 76169, Iran

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 17期

关键词：

TRANSITION-STATE THEORY; INFRARED CHEMILUMINESCENCE; THERMOCHEMICAL KINETICS; CARBON-DISULFIDE; ATOM TRANSFER; OXYGEN-ATOMS; LASER; DYNAMICS; CO; CS2;

D O I：

10.1021/jp200216b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The triplet potential energy surface of the O(P-3) + CS2 reaction is investigated by using various quantum chemical methods including CCSD(T), QCISD(T), CCSD, QCISD, G3B3, MPWB1K, BB1K, MP2, and B3LYP. The thermal rate coefficients for the formation of three major products, CS + SO ((3)Sigma(-)), OCS + S (P-3) and CO + S-2 ((3)Sigma(-)(g)) were computed by using transition state and RRKM statistical rate theories over the temperature range of 200-2000 K. The computed k(SO + CS) by using high-level quantum chemical methods is in accordance with the available experimental data. The calculated rate coefficients for the formation of OCS + S (P-3) and CO + S-2 ((3)Sigma(-)(g)) are much lower than k(SO + CS); hence, it is predicted that these two product channels do not contribute significantly to the overall rate coefficient.

引用

页码：4263 / 4269

页数：7

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