Ar 与开壳层 NO 分子非弹性散射的全态分辨微分截面。

Fully state-resolved differential cross sections for the inelastic scattering of the open-shell NO molecule by Ar.

作者信息

Kohguchi H, Suzuki T, Alexander M H

机构信息

Institute for Molecular Science and Graduate University for Advanced Studies, Myodaiji, Okazaki 444-8585, Japan.

出版信息

Science. 2001 Oct 26;294(5543):832-4. doi: 10.1126/science.1063774.

DOI:10.1126/science.1063774

PMID:11679664

Abstract

State-resolved differential cross sections (DCSs) for the inelastic scattering of NO(j" = 0.5, Omega" = 1/2) + Ar --> NO(j', Omega' = 1/2, 3/2) + Ar were obtained at a collision energy of 516 cm(-1), both experimentally and theoretically. A crossed molecular beam ion-imaging apparatus was used to measure DCSs for 20 final (j', Omega') states, including spin-orbit conserving (DeltaOmega = 0) and changing (DeltaOmega = 1) transitions. Quantum close-coupling scattering calculations on ab initio coupled-cluster CCSD(T) and CEPA (correlated electron pair approximation) potential energy surfaces were also performed. Although small discrepancies were found for the DeltaOmega = 1 transitions, we find marked agreement between theory and experiment for the collision dynamics of this system, which is the paradigm for the collisional relaxation of a molecular radical.

摘要

在516 cm⁻¹的碰撞能量下，通过实验和理论方法获得了NO（j" = 0.5，Ω" = 1/2）+ Ar → NO（j'，Ω' = 1/2，3/2）+ Ar非弹性散射的态分辨微分截面（DCS）。使用交叉分子束离子成像装置测量了20个末态（j'，Ω'）的DCS，包括自旋 - 轨道守恒（ΔΩ = 0）和变化（ΔΩ = 1）跃迁。还对从头算耦合簇CCSD(T)和CEPA（相关电子对近似）势能面进行了量子密耦散射计算。尽管在ΔΩ = 1跃迁中发现了小的差异，但我们发现该系统的碰撞动力学在理论和实验之间有显著的一致性，该系统是分子自由基碰撞弛豫的范例。