Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections
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Date
2011
Authors
Bubin, Sergiy
Stanke, Monika
Adamowicz, Ludwik
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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
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Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Born-Oppenheimer (BO) approximation
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