Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations
| dc.contributor.author | Kedziera, Dariusz | |
| dc.contributor.author | Stanke, Monika | |
| dc.contributor.author | Bubin, Sergiy | |
| dc.contributor.author | Barysz, Maria | |
| dc.contributor.author | Adamowicz, Ludwik | |
| dc.date.accessioned | 2016-01-29T07:55:07Z | |
| dc.date.available | 2016-01-29T07:55:07Z | |
| dc.date.issued | 2006 | |
| dc.description.abstract | The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer BO approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD+ ion | ru_RU |
| dc.identifier.citation | Dariusz Kedziera, Monika Stanke, Sergiy Bubin, Maria Barysz, Ludwik Adamowicz; 2006; Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations; THE JOURNAL OF CHEMICAL PHYSICS | ru_RU |
| dc.identifier.uri | http://nur.nu.edu.kz/handle/123456789/1096 | |
| 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 variational calculations | ru_RU |
| dc.title | Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations | ru_RU |
| dc.type | Article | ru_RU |