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Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH+

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dc.contributor.author Pavanello, Michele
dc.contributor.author Bubin, Sergiy
dc.contributor.author Molski, Marcin
dc.contributor.author Adamowicz, Ludwik
dc.date.accessioned 2016-01-29T08:19:25Z
dc.date.available 2016-01-29T08:19:25Z
dc.date.issued 2005
dc.identifier.citation Michele Pavanello, Sergiy Bubin, Marcin Molski, Ludwik Adamowicz; 2005; Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH+; THE JOURNAL OF CHEMICAL PHYSICS ru_RU
dc.identifier.uri http://nur.nu.edu.kz/handle/123456789/1098
dc.description.abstract Very accurate calculations of the pure vibrational spectrum of the HeH+ ion are reported. The method used does not assume the Born–Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum ru_RU
dc.language.iso en ru_RU
dc.rights Attribution-NonCommercial-ShareAlike 3.0 United States *
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/us/ *
dc.subject Research Subject Categories::NATURAL SCIENCES::Physics ru_RU
dc.subject Non-Born–Oppenheimer calculations ru_RU
dc.title Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH+ ru_RU
dc.type Article ru_RU

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