A quantum mechanical study of the astrophysically important reaction Li + HD+ (v = 0, 1, j = 0): the effect of reagent vibrational and translational excitation on the angular distributions of LiH and LiD. (1st February 2021)

• Record Type: Journal Article
• Authors: Wu, Hui; Duan, Zhixin; Islam, Tanmoy Md; Chen, Guoqing
• Is Part Of: Molecular physics. Volume 119:Number 3(2021)
• Publication Date: 2021-02-01
• Subjects: Quantum dynamics -- state-resolved -- integral cross-sections -- differential cross-sections; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1861352
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Accurate quantum reactive calculations for the reaction Li + HD + ( v = 0, 1, j = 0 ) have been performed on the potential energy surface of Martinazzo et al. [J. Chem. Phys. 119 (21), 11241 (2003)] with the time-dependent wave packet coupled-channel approach. The reaction probabilities reveal that the Coriolis coupling effect is significant to the title reaction particularly for the larger mass product LiD. The total differential cross-sections for LiH and LiD indicate that vibrational and translational excitation of HD + stimulate products scatter in the forward regions. For the v = 0 reaction, the products LiH and LiD in low vibrational states show pronounced sideways scattering, while products in higher vibrational states scatter preferentially towards forward/backward regions. For the v = 1 reaction, the scattering in the forward regions is more intense than in the backward regions for both products in each vibrational state. An analysis of the total and state-resolved opacity functions reveal that the reactivity of the title reaction is promoted by high J collisions, and that the angular distributions of the products correlate strongly with low and high J values. GRAPHICAL ABSTRACT: