## Abstract

In the present work, we studied HD^{+} (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD^{+} with zero rotational energy.

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

Pages (from-to) | 185-191 |

Number of pages | 7 |

Journal | Chemical Physics Letters |

Volume | 403 |

Issue number | 1-3 |

DOIs | |

State | Published - Feb 14 2005 |

## ASJC Scopus subject areas

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

## Fingerprint

Dive into the research topics of 'Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD^{+}'. Together they form a unique fingerprint.