### 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) |
---|---|

Article number | 154302 |

Journal | The Journal of Chemical Physics |

Volume | 141 |

Issue number | 15 |

DOIs | |

State | Published - Oct 21 2014 |

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### ASJC Scopus subject areas

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

### Cite this

**Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T _{2} including relativistic corrections.** / Stanke, Monika; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

_{2}including relativistic corrections',

*The Journal of Chemical Physics*, vol. 141, no. 15, 154302. https://doi.org/10.1063/1.4897631

}

TY - JOUR

T1 - Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T2 including relativistic corrections

AU - Stanke, Monika

AU - Adamowicz, Ludwik

PY - 2014/10/21

Y1 - 2014/10/21

N2 - We report very accurate calculations of the complete pure vibrational spectrum of the T2 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 α2 (where α is the fine structure constant) calculated as expectation values of the operators representing these effects.

AB - We report very accurate calculations of the complete pure vibrational spectrum of the T2 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 α2 (where α is the fine structure constant) calculated as expectation values of the operators representing these effects.

UR - http://www.scopus.com/inward/record.url?scp=84908042337&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84908042337&partnerID=8YFLogxK

U2 - 10.1063/1.4897631

DO - 10.1063/1.4897631

M3 - Article

VL - 141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

M1 - 154302

ER -