### Abstract

An algorithm for quantum mechanical variational calculations of bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. The approach employs all-particle explicitly correlated Gaussian function for the wave-function expansion. The algorithm is tested in the calculations of the N = 1, v = 0,., 22 states of the HD^{+} ion.

Original language | English (US) |
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Article number | 164119 |

Journal | Journal of Chemical Physics |

Volume | 139 |

Issue number | 16 |

DOIs | |

State | Published - Oct 28 2013 |

### ASJC Scopus subject areas

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

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## Cite this

Sharkey, K. L., Kirnosov, N., & Adamowicz, L. (2013). An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions.

*Journal of Chemical Physics*,*139*(16), [164119]. https://doi.org/10.1063/1.4826450