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

• 来源期刊: 中国物理B（英文版）
• 关键词: quantum dynamics Chebyshev wave packet propagation O++D2
• 年，卷（期）: 2018,（4）
• 页码范围: 276-280
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/4/043104

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 Mart′?nez et al., the present integral cross section is large, which is in line with experimental data.