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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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