Experimental and theoretical studies of the Xe-OH(A/X) quenching system

被引:4
|
作者
Klos, J. [1 ]
McCrudden, G. [2 ]
Brouard, M. [2 ]
Perkins, T. [2 ]
Seamons, S. A. [2 ]
Herraez-Aguilar, D. [3 ,4 ]
Aoiz, F. J. [4 ]
机构
[1] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
[2] Univ Oxford, Dept Chem, Chem Res Lab, 12 Mansfield Rd, Oxford OX1 3TA, England
[3] Francisco de Vitoria Univ UFV, Fac Expt Sci, Pozuelo De Alarcon 28223, Madrid, Spain
[4] Univ Complutense, Dept Quim Fis, Fac Quim, E-28040 Madrid, Spain
来源
JOURNAL OF CHEMICAL PHYSICS | 2018年 / 149卷 / 18期
基金
英国工程与自然科学研究理事会; 美国国家科学基金会;
关键词
POTENTIAL-ENERGY SURFACES; ROTATIONAL ANGULAR-MOMENTUM; COLLISIONAL DEPOLARIZATION; NITRIC-ACID; PHOTODISSOCIATION DYNAMICS; BASIS-SETS; 193; NM; OH; PHOTOCHEMISTRY; ATMOSPHERE;
D O I
10.1063/1.5051068
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
New multi-reference, global ab initio potential energy surfaces (PESs) are reported for the interaction of Xe atoms with OH radicals in their ground X-2 Pi and excited A(2)Sigma(+) states, together with the nonadiabatic couplings between them. The 2A' excited potential features a very deep well at the collinear Xe-OH configuration whose minimum corresponds to the avoided crossing with the 1A' PES. It is therefore expected that, as with collisions of Kr + OH(A), electronic quenching will play a major role in the dynamics, competing favorably with rotational energy transfer within the 2A' state. The surfaces and couplings are used in full three-state surface-hopping trajectory calculations, including roto-electronic couplings, to calculate integral cross sections for electronic quenching and collisional removal. Experimental cross sections, measured using Zeeman quantum beat spectroscopy, are also presented here for comparison with these calculations. Unlike similar previous work on the collisions of OH(A) with Kr, the surface-hopping calculations are only able to account qualitatively for the experimentally observed electronic quenching cross sections, with those calculated being around a factor of two smaller than the experimental ones. However, the predicted total depopulation of the initial rovibrational state of OH(A) (quenching plus rotational energy transfer) agrees well with the experimental results. Possible reasons for the discrepancies are discussed in detail. Published by AIP Publishing.
引用
收藏
页数:13
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