The interaction of OH(X2Π) with H2: Ab initio potential energy surfaces and bound states

被引：27

作者：

Ma, Qianli ^{[1
]}

Klos, Jacek ^{[2
]}

Alexander, Millard H. ^{[2
,3
]}

van der Avoird, Ad ^{[4
]}

Dagdigian, Paul J. ^{[1
]}

机构：

[1] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA

[2] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA

[3] Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

[4] Radboud Univ Nijmegen, IMM, NL-6265 AJ Nijmegen, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 17期

基金：

美国国家科学基金会;

关键词：

ROTATIONALLY INELASTIC-COLLISIONS; RESOLVED CROSS-SECTIONS; INFRARED-SPECTROSCOPY; BASIS-SETS; ELECTRONIC SPECTROSCOPY; RIGID-ROTOR; OH; DYNAMICS; EXCITATION; COMPLEXES;

D O I：

10.1063/1.4900478

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：

For the interaction of OH(X-2 Pi) with H-2, under the assumption of fixed OH and H2 bond distances, we have determined two new sets of four-dimensional ab initio potential energy surfaces (PES's). The first set of PES's was computed with the multi-reference configuration interaction method [MRCISD+Q(Davidson)], and the second set with an explicitly correlated coupled cluster method [RCCSD(T)-F12a] sampling the subset of geometries possessing a plane of symmetry. Both sets of PES's are fit to an analytical form suitable for bound state and scattering calculations. The CCSD(T) dissociation energies (D-0) of the OH-para-H-2 and the OH-ortho-H-2 complexes are computed to be 36.1 and 53.7 cm(-1). The latter value is in excellent agreement with the experimental value of 54 cm(-1). (C) 2014 AIP Publishing LLC.

引用

页数：14

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