### Abstract

We report very accurate calculations of the complete pure vibrational spectrum of the T_{2} molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative 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 α^{2} (where α is the fine structure constant) calculated as expectation values of the operators representing these effects.

Original language | English (US) |
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Article number | 154302 |

Journal | Journal of Chemical Physics |

Volume | 141 |

Issue number | 15 |

DOIs | |

State | Published - Oct 21 2014 |

### ASJC Scopus subject areas

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