Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation

dc.contributor.author	Bubin, Sergiy
dc.contributor.author	Adamowicz, Ludwik
dc.date.accessioned	2016-01-27T08:56:25Z
dc.date.available	2016-01-27T08:56:25Z
dc.date.issued	2007
dc.identifier.citation	Sergiy Bubin, Ludwik Adamowicz; 2007; Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation; THE JOURNAL OF CHEMICAL PHYSICS	ru_RU
dc.identifier.uri	http://nur.nu.edu.kz/handle/123456789/1054
dc.description.abstract	Non-Born-Oppenheimer variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground states of the beryllium monohydride molecule BeH and its ion BeH+ , as well as for the beryllium atom Be and its ion Be+ . An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. The calculated energies were used to determine the ionization potential of BeH and the dissociation energies of BeH and BeH+. Also, the generated wave functions were used to compute various expectation values, such as the average interparticle distances and the nucleus-nucleus correlation functions	ru_RU
dc.language.iso	en	ru_RU
dc.subject	Research Subject Categories::NATURAL SCIENCES::Physics	ru_RU
dc.subject	non-Born-Oppenheimer variational calculations	ru_RU
dc.title	Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation	ru_RU
dc.type	Article	ru_RU