期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4927079
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资金
- NCN [2012/04/A/ST2/00105, 2014/13/B/ST4/04598]
- Poznan Supercomputing and Networking Center
- PL-Grid Infrastructure
An efficient computational approach to nonadiabatic effects in the hydrogen molecule (H-2, D-2, and T-2) is presented. The electronic wave function is expanded in the James-Coolidge basis set, which enables obtaining a very high accuracy of nonadiabatic potentials. A single point convergence of the potentials with growing size of the basis set reveals a relative accuracy ranging from 10(-8) to 10(-13). An estimated accuracy of the leading nonadiabatic correction to the rovibrational energy levels is of the order of 10(-7) cm(-1). After a significant increase in the accuracy of the Born-Oppenheimer and adiabatic calculations, the nonadiabatic results presented in this report constitute another step towards highly accurate theoretical description of the hydrogen molecule. (C) 2015 AIP Publishing LLC.
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