### Abstract

Very accurate calculations of the pure vibrational spectrum of the He H+ ion are reported. The method used does not assume the Born-Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum.

Original language | English |
---|---|

Article number | 104306 |

Journal | Journal of Chemical Physics |

Volume | 123 |

Issue number | 10 |

DOIs | |

Publication status | Published - Sep 8 2005 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

^{+}

*Journal of Chemical Physics*,

*123*(10), [104306]. https://doi.org/10.1063/1.2012332

**Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH ^{+} .** / Pavanello, Michele; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

^{+}',

*Journal of Chemical Physics*, vol. 123, no. 10, 104306. https://doi.org/10.1063/1.2012332

^{+}Journal of Chemical Physics. 2005 Sep 8;123(10). 104306. https://doi.org/10.1063/1.2012332

}

TY - JOUR

T1 - Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH +

AU - Pavanello, Michele

AU - Bubin, Sergiy

AU - Molski, Marcin

AU - Adamowicz, Ludwik

PY - 2005/9/8

Y1 - 2005/9/8

N2 - Very accurate calculations of the pure vibrational spectrum of the He H+ ion are reported. The method used does not assume the Born-Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum.

AB - Very accurate calculations of the pure vibrational spectrum of the He H+ ion are reported. The method used does not assume the Born-Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum.

UR - http://www.scopus.com/inward/record.url?scp=25144502888&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=25144502888&partnerID=8YFLogxK

U2 - 10.1063/1.2012332

DO - 10.1063/1.2012332

M3 - Article

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

M1 - 104306

ER -