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
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
收藏
页码:291 / 302
页数:12
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