ABINITIO STUDY OF ARH, ARH+, AR2H, AR2H+, AND AR4H+

被引：38

作者：

ROSENKRANTZ, ME

机构：

[1] University of Dayton Research Institute, Air Force Astronautics Laboratory, ARIES Office

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 04期

关键词：

D O I：

10.1016/0009-2614(90)85287-M

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：

The potential energy surfaces of ArH in its ground and first three excited states have been calculated using ab initio techniques. These potential curves are compared with that of the ground state of ArH+. The geometries of Ar2H+, Ar2H, and Ar4H+ have been optimized using several basis sets and at several levels of theory. The harmonic vibrational frequency of the asymmetric ArH stretch in Ar2H+ is found to be close to an absorption observed at 905 cm-1 in photolysis studies of condensed Ar/H2 matrices. © 1990.

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页码：378 / 383

页数：6

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