Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH+
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Date
2005
Authors
Pavanello, Michele
Bubin, Sergiy
Molski, Marcin
Adamowicz, Ludwik
Journal Title
Journal ISSN
Volume Title
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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
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Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Non-Born–Oppenheimer calculations
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