Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S)+CH(X2Π; v=0, j=1)→C(1D)+H2(X1Σg+)

doi:10.1088/1674-1056/23/4/043401

Abstract The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory (QCT) method on the 1¹A' potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θ_r), P(ø_r), P(θ_r, ø_r), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.

Keywords: quasi-classical trajectory stereodynamics isotope effects product polarization

Received: 11 July 2013
Revised: 26 August 2013
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	34.50.-s	(Scattering of atoms and molecules)
	31.15.xv	(Molecular dynamics and other numerical methods)
	31.15.ap	(Polarizabilities and other atomic and molecular properties)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11004107) and the Scientific Research InnovationProjects of Jiangsu Province for University Graduate Students, China (Grant No. CXZZ13₀201).

Corresponding Authors: Lu Rui-Feng
E-mail: rflu@njust.edu.cn

About author: 34.50.Lf; 34.50.-s; 31.15.xv; 31.15.ap

Cite this article:

Wang Yun-Hui (王允辉), Xiao Chuan-Yun (肖传云), Deng Kai-Ming (邓开明), Lu Rui-Feng (陆瑞锋) Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺) 2014 Chin. Phys. B 23 043401

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Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S)+CH(X2Π; v=0, j=1)→C(1D)+H2(X1Σg+)

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Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)