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

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

中国物理B ›› 2018, Vol. 27 ›› Issue (4): 43104-043104.doi: 10.1088/1674-1056/27/4/043104

• TOPIC REVIEW—Thermal and thermoelectric properties of nano materials • 上一篇下一篇

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

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)

School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2017-12-18 修回日期:2018-01-16 出版日期:2018-04-05 发布日期:2018-04-05
通讯作者: Qing-Tian Meng E-mail:qtmeng@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11674198 and 11304185).

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

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)

School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2017-12-18 Revised:2018-01-16 Online:2018-04-05 Published:2018-04-05
Contact: Qing-Tian Meng E-mail:qtmeng@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11674198 and 11304185).

摘要/Abstract

摘要：

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.

关键词: quantum dynamics, Chebyshev wave packet propagation, O⁺+D₂

Abstract:

Key words: quantum dynamics, Chebyshev wave packet propagation, O⁺+D₂

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

王宪龙, 高峰, 高守宝, 张路路, 宋玉志, 孟庆田. Novel potential energy surface-based quantum dynamics of ion-molecule reaction O⁺+D₂ →OD⁺+D[J]. 中国物理B, 2018, 27(4): 43104-043104.

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[J]. Chin. Phys. B, 2018, 27(4): 43104-043104.

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

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

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