### Abstract

The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H _{2} using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the intranuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results.

Original language | English (US) |
---|---|

Article number | 014318 |

Journal | The Journal of Chemical Physics |

Volume | 125 |

Issue number | 1 |

DOIs | |

State | Published - 2006 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}

*The Journal of Chemical Physics*,

*125*(1), [014318]. https://doi.org/10.1063/1.2209691

**Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H _{2} .** / Kȩdziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

_{2}',

*The Journal of Chemical Physics*, vol. 125, no. 1, 014318. https://doi.org/10.1063/1.2209691

_{2}The Journal of Chemical Physics. 2006;125(1). 014318. https://doi.org/10.1063/1.2209691

}

TY - JOUR

T1 - Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H 2

AU - Kȩdziera, Dariusz

AU - Stanke, Monika

AU - Bubin, Sergiy

AU - Barysz, Maria

AU - Adamowicz, Ludwik

PY - 2006

Y1 - 2006

N2 - The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H 2 using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the intranuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results.

AB - The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H 2 using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the intranuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results.

UR - http://www.scopus.com/inward/record.url?scp=33748282347&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33748282347&partnerID=8YFLogxK

U2 - 10.1063/1.2209691

DO - 10.1063/1.2209691

M3 - Article

AN - SCOPUS:33748282347

VL - 125

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

M1 - 014318

ER -