The HCO+-H2 van der Waals interaction: Potential energy and scattering

被引：25

作者：

Mass, H. ^{[1
,2
,3
]}

Wiesenfeld, L. ^{[1
,2
]}

机构：

[1] Univ Grenoble Alpes, IPAG, F-38000 Grenoble, France

[2] CNRS, IPAG, F-38000 Grenoble, France

[3] CSIC INTA, Ctr Astrobiol, Dept Astrofis, Madrid 28850, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 18期

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ROTATIONAL-EXCITATION; LOW-TEMPERATURE; HYPERFINE EXCITATION; IONS; COLLISIONS; H-2; HYDROGEN; SURFACE;

D O I：

10.1063/1.4900856

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：

We compute the rigid-body, four-dimensional interaction potential between HCO+ and H-2. The ab initio energies are obtained at the coupled-cluster single double triple level of theory, corrected for Basis Set Superposition Errors. The ab initio points are fit onto the spherical basis relevant for quantum scattering. We present elastic and rotationally inelastic coupled channels scattering between low lying rotational levels of HCO+ and para-/ortho-H-2. Results are compared with similar earlier computations with He or isotropic para-H-2 as the projectile. Computations agree with earlier pressure broadening measurements. (C) 2014 AIP Publishing LLC.

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页数：7

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