### Abstract

In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D_{2} molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After the elimination of the center-of-mass motion, D_{2} 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 |
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Article number | 074110 |

Journal | Journal of Chemical Physics |

Volume | 135 |

Issue number | 7 |

DOIs | |

Publication status | Published - Aug 21 2011 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

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## Cite this

_{2}with including relativistic corrections.

*Journal of Chemical Physics*,

*135*(7), [074110]. https://doi.org/10.1063/1.3625955