Analysis of QED and non-adiabaticity effects on the rovibrational spectrum of H3+using geometry-dependent effective nuclear masses

被引:9
|
作者
Jaquet, Ralph [1 ]
Lesiuk, Michal [2 ]
机构
[1] Siegen Univ, Theoret Chem, Siegen, Germany
[2] Univ Warsaw, Fac Chem, Warsaw, Poland
关键词
POTENTIAL-ENERGY SURFACE; RELATIVISTIC PERTURBATION-THEORY; VIBRATIONAL-SPECTRUM; 9000 CM(-1); H-3(+); ASTRONOMY; CHEMISTRY; PHYSICS; STATES; SYSTEMS;
D O I
10.1063/1.5144293
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 influence of QED effects (including one- and two-electron Lamb-shift, Araki-Sucher term, one-loop self-energy, and finite nuclear size correction) together with non-adiabatic effects on the rovibrational bound states of H3+ has been investigated. Non-adiabaticity is modeled by using geometry-dependent effective nuclear masses together with only one single potential energy surface. In conclusion, for rovibrational states below 20 000 cm(-1), QED and relativistic effects do nearly compensate, and a potential energy surface based on Born-Oppenheimer energies and diagonal adiabatic corrections has nearly the same quality as the one including relativity with QED; the deviations between the two approaches for individual rovibrational states are mostly below 0.02 cm(-1). The inclusion of non-adiabatic effects is important, and it reduces deviations from experiments mostly below 0.1 cm(-1).
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页数:12
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