Cl+H2 reaction dynamics from quasiclassical trajectory  calculation using symplectic algorithm

Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (11): 1919-1924. Previous Articles Next Articles

Original Articles

辛准经典轨迹法研究Cl+H2反应

沈长圣;吴韬;居冠之;边文生

南京大学配位化学国家重点实验室.南京(210008);南京大学化学系.南京 (210008);南京大学化学系亚微观固态化学研究所;山东大学晶体材料国家重点实验室;山东大学理论化学研究所.济南(250100)

发布日期:2001-11-15

Cl+H2 reaction dynamics from quasiclassical trajectory calculation using symplectic algorithm

Shen Changsheng;Wu Tao;Ju Guanzhi;Bian Wensheng

Nanjing Univ, Coordinat Chem State Key Lab.Nanjing(210008);Nanjing Univ, Dept Chem.Nanjing(210008);Shandong Univ, Inst Theoret Chem. Jinan(250100)

Published:2001-11-15

Abstract

The reaction cross sections, the product energy partitioning, angular distribution, and the product internal state distribution for the Cl+H2 reaction have been calculated and discussed by quasiclassical trajectory (QCT) method with symplectic integral on a new three-dimensional ab initio potential energy surface (PES), named as mBW2 PES. The effectivity of the translational, vibrational,and rotational energies is also compared for Cl+H2 reaction.

Key words: CHLORINE, HYDROGEN, POTENTIAL ENERGY SURFACES

CLC Number:

O641

Cite this article

Shen Changsheng;Wu Tao;Ju Guanzhi;Bian Wensheng. Cl+H2 reaction dynamics from quasiclassical trajectory calculation using symplectic algorithm[J]. Acta Chimica Sinica, 2001, 59(11): 1919-1924.

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辛准经典轨迹法研究Cl+H2反应

Cl+H2 reaction dynamics from quasiclassical trajectory calculation using symplectic algorithm

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