### 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 (US) |
---|---|

Article number | 074110 |

Journal | The Journal of Chemical Physics |

Volume | 135 |

Issue number | 7 |

DOIs | |

State | Published - Aug 21 2011 |

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### 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 D _{2} with including relativistic corrections.** / Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

_{2}with including relativistic corrections',

*The Journal of Chemical Physics*, vol. 135, no. 7, 074110. https://doi.org/10.1063/1.3625955

}

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

C2 - 21861559

AN - SCOPUS:80052039249

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 7

M1 - 074110

ER -