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van der Waals Interactions in Bimolecular Reactions
Jian-wei Cao1, Feng-yi Li1,2, Wen-sha Xia1,2, Wen-sheng Bian*1,2
1.Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;2.University of Chinese Academy of Sciences, Beijing 100049, China
Abstract:
The van der Waals (vdW) interaction is very important in fields of physics, biology and chemistry, and its role in reaction dynamics is an issue of great interest. In this review, we focus on the recent progresses in the theoretical and experimental studies on the vdW interaction in bimolecular reactions. In particular, we review those studies that have advanced our understanding of how the vdW interaction can strongly influence the dynamics in both direct activated and complex-forming reactions, and further extend the discussion to the polyatomic reactions involving more atoms and those occurring at cold and ultracold temperatures. We indicate that an accurate description of the delicate vdW structure and long-range potential remains a challenge nowadays in either ab initio calculations or the fitting of the potential energy surfaces. We also present an explanation on the concept of vdW saddle proposed by us recently which may have general importance.
Key words:  van der Waals interaction, Complex-forming reactions, Reaction mechanisms, Ultracold chemical reactions, Ab initio potential energy surfaces
FundProject:
双分子反应中的范德华作用
曹剑炜1, 李丰毅1,2, 夏文莎1,2, 边文生*1,2
1.中国科学院化学研究所,北京分子科学国家研究中心,北京 100190;2.中国科学院大学,北京 100049
摘要:
本文综述了近年来双分子反应中范德华作用的理论和实验研究进展. 对于直接的活化反应和形成络合物的反应中范德华力对动力学的显著影响深化了人们的认识的研究工作进行了回顾,并进一步讨论了涉及更多原子的反应以及在低温和超低温条件下的反应. 无论是对于从头算还是势能面拟合而言,准确描述势能面的范德华区域的结构以及长程势仍是当前挑战性的工作. 此外,本文还对最近提出的“范德华鞍”的概念作了阐明,该概念可能具有一般的意义.
关键词:  范德华作用,形成络合物的反应,反应机理,超冷化学反应,从头算势能面
DOI:10.1063/1674-0068/cjcp1901007
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