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 three-particle 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 2 (where 1c is the fine structure constant) calculated as expectation values of the operators representing these effects.
| Original language | English |
|---|---|
| Article number | 074110 |
| Journal | Journal of Chemical Physics |
| Volume | 135 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Aug 21 2011 |
| Externally published | Yes |
Fingerprint
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections. / Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik.
In: Journal of Chemical Physics, Vol. 135, No. 7, 074110, 21.08.2011.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections
AU - Bubin, Sergiy
AU - Stanke, Monika
AU - Adamowicz, Ludwik
PY - 2011/8/21
Y1 - 2011/8/21
N2 - 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 three-particle 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 2 (where 1c is the fine structure constant) calculated as expectation values of the operators representing these effects.
AB - 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 three-particle 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 2 (where 1c is the fine structure constant) calculated as expectation values of the operators representing these effects.
UR - http://www.scopus.com/inward/record.url?scp=80052039249&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=80052039249&partnerID=8YFLogxK
U2 - 10.1063/1.3625955
DO - 10.1063/1.3625955
M3 - Article
VL - 135
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 7
M1 - 074110
ER -