Leading order nonadiabatic corrections to rovibrational levels of H{sub 2}, D{sub 2}, and T{sub 2}
- Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw (Poland)
- Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)
An efficient computational approach to nonadiabatic effects in the hydrogen molecule (H{sub 2}, D{sub 2}, and T{sub 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{sup −8} to 10{sup −13}. An estimated accuracy of the leading nonadiabatic correction to the rovibrational energy levels is of the order of 10{sup −7} cm{sup −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.
- OSTI ID:
- 22489726
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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