Exact quantum scattering calculations of transport properties for the H2O-H system

被引：19

作者：

Dagdigian, Paul J. ^{[1
]}

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

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 139卷 / 19期

关键词：

POTENTIAL-ENERGY SURFACE; RELAXATION CROSS-SECTIONS; 1ST-PRINCIPLE CALCULATION; DIFFUSION-COEFFICIENTS; DYNAMICS;

D O I：

10.1063/1.4829681

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：

Transport properties for collisions of water with hydrogen atoms are computed by means of exact quantum scattering calculations. For this purpose, a potential energy surface (PES) was computed for the interaction of rigid H2O, frozen at its equilibrium geometry, with a hydrogen atom, using a coupled-cluster method that includes all singles and doubles excitations, as well as perturbative contributions of connected triple excitations. To investigate the importance of the anisotropy of the PES on transport properties, calculations were performed with the full potential and with the spherical average of the PES. We also explored the determination of the spherical average of the PES from radial cuts in six directions parallel and perpendicular to the C-2 axis of the molecule. Finally, the computed transport properties were compared with those computed with a Lennard-Jones 12-6 potential. (C) 2013 AIP Publishing LLC.

引用

页数：8

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