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Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)
Pei, K; Li, HY
刊名JOURNAL OF CHEMICAL PHYSICS
2004-10-08
DOI10.1063/1.1788651
121期:14页:6738-6742
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]TRANSITION-STATE THEORY ; HYDROGEN ABSTRACTION REACTION ; RATE CONSTANTS ; ATOMIC CHLORINE ; DIRECT DYNAMICS ; REACTION-RATES ; REACTION-PATH ; SILANE ; SIH4 ; DEPOSITION
英文摘要The direct hydrogen abstraction reactions of Cl atom with SiHnCl4-n (n=1,2,3,4) have been studied systematically using ab initio molecular orbital theory. Geometries have been optimized at the MP2 level with 6-311+G(d) basis set, QCISD(T)/6-311+G(d,p) has been used in the final single point energy calculation. The kinetic calculations of these reactions have been explored using the canonical variational transition (CVT) state theory method with small-curvature tunneling (SCT) effect correction over the temperature range of 200-2000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior and three-parameter rate-temperature formulas have been fitted for the reactions of Cl with SiH4, SiH3Cl, SiH2Cl2, and SiHCl3, respectively (in unit of cm3 molecule-1 s-1). The calculated CVT/SCT rate constants are in agreement with the available experimental values. (C) 2004 American Institute of Physics.
语种英语
WOS记录号WOS:000224269200018
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138423
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100864, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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Pei, K,Li, HY. Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)[J]. JOURNAL OF CHEMICAL PHYSICS,2004,121(14):6738-6742.
APA Pei, K,&Li, HY.(2004).Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4).JOURNAL OF CHEMICAL PHYSICS,121(14),6738-6742.
MLA Pei, K,et al."Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4-n (n=1,2,3,4)".JOURNAL OF CHEMICAL PHYSICS 121.14(2004):6738-6742.
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