Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections
| 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.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.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.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 |