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Non-Born–Oppenheimer calculations of the BH molecule

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dc.contributor.author Bubin, Sergiy
dc.contributor.author Stanke, Monika
dc.contributor.author Adamowicz, Ludwik
dc.date.accessioned 2016-01-27T10:44:00Z
dc.date.available 2016-01-27T10:44:00Z
dc.date.issued 2009
dc.identifier.citation Sergiy Bubin, Monika Stanke, Ludwik Adamowicz; 2009; Non-Born–Oppenheimer calculations of the BH molecule; THE JOURNAL OF CHEMICAL PHYSICS ru_RU
dc.identifier.uri http://nur.nu.edu.kz/handle/123456789/1057
dc.description.abstract Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule BH and for the boron atom B . Up to 2000 Gaussians were used for each system. The calculations did not assume the Born–Oppenheimer BO approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections mass-velocity and Darwin . With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances ru_RU
dc.language.iso en ru_RU
dc.subject Research Subject Categories::NATURAL SCIENCES::Physics ru_RU
dc.subject HD molecule ru_RU
dc.title Non-Born–Oppenheimer calculations of the BH molecule ru_RU
dc.type Article ru_RU

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