Novel potential energy surface-based quantum dynamics of ion-molecule reaction O++D2 →OD++D

doi:10.1088/1674-1056/27/4/043104

Abstract

According to a novel electronic ground-state potential energy surface of H₂O⁺(X⁴A"), we calculate the reaction probabilities and the integral cross section for the titled reaction O⁺+D₂ →OD⁺+D by the Chebyshev wave packet propagation method. The reaction probabilities in a collision-energy range of 0.0 eV-1.0 eV show an oscillatory structure for the O⁺+D₂ reaction due to the existence of the potential well. Compared with the results of Martínez et al., the present integral cross section is large, which is in line with experimental data.

Keywords: quantum dynamics Chebyshev wave packet propagation O⁺+D₂

Received: 18 December 2017
Revised: 16 January 2018
Accepted manuscript online:

PACS:	31.15.xv	(Molecular dynamics and other numerical methods)
	34.50.-s	(Scattering of atoms and molecules)
	03.67.Lx	(Quantum computation architectures and implementations)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11674198 and 11304185).

Corresponding Authors: Qing-Tian Meng
E-mail: qtmeng@sdnu.edu.cn

Cite this article:

Xian-Long Wang(王宪龙), Feng Gao(高峰), Shou-Bao Gao(高守宝), Lu-Lu Zhang(张路路), Yu-Zhi Song(宋玉志), Qing-Tian Meng(孟庆田) Novel potential energy surface-based quantum dynamics of ion-molecule reaction O⁺+D₂ →OD⁺+D 2018 Chin. Phys. B 27 043104

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Novel potential energy surface-based quantum dynamics of ion-molecule reaction O++D2 →OD++D

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Novel potential energy surface-based quantum dynamics of ion-molecule reaction O⁺+D₂ →OD⁺+D