ROVIBRATIONAL ENERGY-LEVELS AND TRANSITIONS FOR H-3(+) COMPUTED FROM A NEW HIGHLY ACCURATE POTENTIAL-ENERGY SURFACE

被引：18

作者：

JAQUET, R ^{[1
]}

ROHSE, R ^{[1
]}

机构：

[1] RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-44780 BOCHUM, GERMANY

来源：

MOLECULAR PHYSICS | 1995年 / 84卷 / 02期

关键词：

D O I：

10.1080/00268979500100211

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：

Bound rovibrational levels and selected transitions have been calculated for H-3(+) using a new potential energy surface (PES) computed by the CISD-R12-method. The present PES has an error of approximately 1 cm(-1) in the relevant region around the minimum. This results in computed frequencies that reproduce experiment with a standard deviation of <0 . 31 cm(-1) using nuclear masses for the motion of the three nuclei. In order to test non-Born-Oppenheimer effects different mass ratio definitions between nuclei and electrons have been analysed.

引用

页码：291 / 302

页数：12

共 34 条

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