Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D)+H2→OH+H reaction and its isotopic variants (HD, D2)

doi:10.1088/1674-1056/22/8/083403

Abstract The quasiclassical trajectory (QCT) method is used to study stereodynamic information about the reaction O (¹D)+H₂→OH+H on the DK (Dobbyn and Knowles) (1¹A') ab initio potential energy surface (PES). A wide scale of collision energy (E_c) from 0.05 eV to 0.5 eV is considered in the dynamic calculations. To reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 eV are carried out for the v=0~5, j=0 and v=0, j=0~15 initial states. The two popularly used polarization-dependent differential cross sections (PDDCSs), σ₀₀/dw_t (0, 0) and dσ₂₀/dw_t(2, 0), and two angular distributions, P(θ_r) and P(φ_r) are calculated to obtain an insight into the alignment and the orientation of the product molecules. From the calculations, we can obtain that the alignment of the OH product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. Influences of the mass values of isotopes (HD, D₂) on the stereodynamics are also shown and discussed. Comparisons between available theoretical results and experimental results are made and discussed.

Keywords: chemical stereodynamics quasiclassical trajectory vibrational and rotational excitation product alignment and orientation

Received: 02 December 2012
Revised: 12 January 2013
Accepted manuscript online:

PACS:	34.70.+e	(Charge transfer)
	32.10.Bi	(Atomic masses, mass spectra, abundances, and isotopes)
	82.30.Fi	(Ion-molecule, ion-ion, and charge-transfer reactions)
	34.50.Lf	(Chemical reactions)

Corresponding Authors: Zhao Guang-Jiu
E-mail: gjzhao@dicp.ac.cn

Cite this article:

Yao Cui-Xia (姚翠霞), Zhao Guang-Jiu (赵广久) Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(¹D)+H₂→OH+H reaction and its isotopic variants (HD, D₂) 2013 Chin. Phys. B 22 083403

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Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D)+H2→OH+H reaction and its isotopic variants (HD, D2)

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Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(¹D)+H₂→OH+H reaction and its isotopic variants (HD, D₂)