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关于一氧化碳与氢原子碰撞导致的振动-转动猝灭的紧密耦合研究。

A close-coupling study of vibrational-rotational quenching of CO by collision with hydrogen atoms.

作者信息

Yang Benhui, Stancil P C, Balakrishnan N

机构信息

Department of Physics and Astronomy and the Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602-2451, USA.

出版信息

J Chem Phys. 2005 Sep 1;123(9):94308. doi: 10.1063/1.2032948.

Abstract

Quantum-mechanical scattering calculations were performed for the rovibrational relaxation of CO in collisions with H atoms using the close-coupling approach for collision energies between 10(-6) and 1500 cm(-1). We adopted the H-CO interaction potential of Werner, Keller, and Schinke and computed the state-to-state and total cross sections for the quenching of the upsilon=1, j=0-2 levels of CO. Numerous resonances, as a consequence of the van der Waals potential, are observed and the cross sections are found to approach the Wigner limit at low energies. Also, by averaging the cross sections over a Boltzmann distribution of velocities of the incoming atom, quenching rate coefficients are obtained and found to be consistent with previous infinite-order sudden approximation calculations for temperatures between 100 and 300 K.

摘要

使用密耦方法,对能量在10⁻⁶至1500 cm⁻¹之间的氢原子与一氧化碳(CO)碰撞中的振转弛豫进行了量子力学散射计算。我们采用了维尔纳、凯勒和欣克的H-CO相互作用势,并计算了CO的υ = 1、j = 0 - 2能级猝灭的态态截面和总截面。由于范德瓦尔斯势,观察到了许多共振,并且发现截面在低能量时接近维格纳极限。此外,通过对入射原子速度的玻尔兹曼分布的截面进行平均,获得了猝灭速率系数,并且发现其与先前在100至300 K温度下的无穷阶突然近似计算结果一致。

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