dc.contributor.author |
Bubin, Sergiy
|
|
dc.contributor.author |
Stanke, Monika
|
|
dc.contributor.author |
Adamowicz, Ludwik
|
|
dc.date.accessioned |
2016-01-28T04:48:29Z |
|
dc.date.available |
2016-01-28T04:48:29Z |
|
dc.date.issued |
2011 |
|
dc.identifier.citation |
Sergiy Bubin, Monika Stanke, Ludwik Adamowicz; 2011; Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections; THE JOURNAL OF CHEMICAL PHYSICS |
ru_RU |
dc.identifier.uri |
http://nur.nu.edu.kz/handle/123456789/1061 |
|
dc.description.abstract |
In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D2 molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After the elimination of the center-of-mass motion, D2 becomes a threeparticle problem in this framework. As the considered states correspond to the zero total angular momentum, their wave functions are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α2 (where α = 1/c is the fine structure constant) calculated as expectation values of the operators representing these effects |
ru_RU |
dc.language.iso |
en |
ru_RU |
dc.subject |
Research Subject Categories::NATURAL SCIENCES::Physics |
ru_RU |
dc.subject |
Born-Oppenheimer (BO) approximation |
ru_RU |
dc.title |
Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections |
ru_RU |
dc.type |
Article |
ru_RU |