### Abstract

The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD ^{+} ion.

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

Article number | 084303 |

Journal | The Journal of Chemical Physics |

Volume | 125 |

Issue number | 8 |

DOIs | |

State | Published - 2006 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*125*(8), [084303]. https://doi.org/10.1063/1.2236113

**Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations.** / Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 125, no. 8, 084303. https://doi.org/10.1063/1.2236113

}

TY - JOUR

T1 - Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations

AU - Kedziera, Dariusz

AU - Stanke, Monika

AU - Bubin, Sergiy

AU - Barysz, Maria

AU - Adamowicz, Ludwik

PY - 2006

Y1 - 2006

N2 - The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD + ion.

AB - The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD + ion.

UR - http://www.scopus.com/inward/record.url?scp=84858940870&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84858940870&partnerID=8YFLogxK

U2 - 10.1063/1.2236113

DO - 10.1063/1.2236113

M3 - Article

VL - 125

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

M1 - 084303

ER -