Quasi-classical trajectory study of the stereodynamics of a Ne+H2+→NeH++H reaction

doi:10.1088/1674-1056/20/8/083401

Abstract We have carried out a quasi-classical trajectory calculation for the reaction of ${\rm Ne + H_2^+}$ ($\nu=0$, $j=1$) $\to \,{\rm NeH^+ + H}$ on the ground state (1$^2$A$'$) using the LZHH potential energy surface constructed by L$\ddot{\rm u}$ et al. [L$\ddot{\rm u}$ S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the NeH$^+$ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.

Keywords: quasi-classical trajectory stereodynamics product vibrational distribution product rotational distribution

Received: 19 February 2011
Revised: 21 March 2011
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	82.20.Kh	(Potential energy surfaces for chemical reactions)
	82.20.Pm	(Rate constants, reaction cross sections, and activation energies)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 21073110) and the Independent Innovation Foundation of Shandong University of China (Grant No. 10000059614011).

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Ge Mei-Hua(葛美华) and Zheng Yu-Jun(郑雨军) Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction 2011 Chin. Phys. B 20 083401

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Quasi-classical trajectory study of the stereodynamics of a Ne+H2+→NeH++H reaction

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Quasi-classical trajectory study of the stereodynamics of a Ne+H₂⁺→NeH⁺+H reaction