通过与氦原子碰撞对CO（υ=2）转动能量转移的紧密耦合研究。

Close-coupling study of rotational energy transfer of CO (upsilon=2) by collisions with He atoms.

作者信息

Yang Benhui, Stancil P C, Balakrishnan N, Forrey R C

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 Oct 1;123(13):134326. doi: 10.1063/1.2055267.

DOI:10.1063/1.2055267

PMID:16223307

Abstract

Quantum close-coupling scattering calculations of rotational energy transfer in the vibrationally excited CO due to collisions with He atom are presented for collision energies between 10(-5) and approximately 1000 cm-1 with CO being initially in the vibrational level upsilon=2 and rotational levels j=0,1,4, and 6. The He-CO interaction potential of Heijmen et al. [J. Chem. Phys. 107, 9921 (1997)] was adopted for the calculations. Cross sections for rovibrational transitions and state-to-state rotational energy transfer from selected initial rotational levels were computed and compared with recent measurements of Carty et al. [J. Chem. Phys. 121, 4671 (2004)] and available theoretical results. Comparison in all cases is found to be excellent, providing a stringent test for the scattering calculations as well as the reliability of the He-CO interaction potential by Heijmen et al.

摘要

本文给出了在碰撞能量介于10⁻⁵和大约1000 cm⁻¹之间时，初始处于振动态υ = 2且转动能级j = 0、1、4和6的CO与He原子碰撞导致的振动激发CO中转动能量转移的量子密耦合散射计算结果。计算采用了Heijmen等人[《化学物理杂志》107, 9921 (1997)]的He - CO相互作用势。计算了从选定初始转动能级的振转跃迁和态 - 态转动能量转移的截面，并与Carty等人[《化学物理杂志》121, 4671 (2004)]最近的测量结果以及现有的理论结果进行了比较。发现在所有情况下比较结果都非常好，这为散射计算以及Heijmen等人的He - CO相互作用势的可靠性提供了严格的检验。