### 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 | The Journal of Chemical Physics |

Volume | 139 |

Issue number | 16 |

DOIs | |

State | Published - Oct 28 2013 |

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### ASJC Scopus subject areas

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

### Cite this

*The Journal of Chemical Physics*,

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

**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.** / Sharkey, Keeper L.; Kirnosov, N.; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 139, no. 16, 164119. https://doi.org/10.1063/1.4826450

}

TY - JOUR

T1 - 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

AU - Sharkey, Keeper L.

AU - Kirnosov, N.

AU - Adamowicz, Ludwik

PY - 2013/10/28

Y1 - 2013/10/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84903362411&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84903362411&partnerID=8YFLogxK

U2 - 10.1063/1.4826450

DO - 10.1063/1.4826450

M3 - Article

AN - SCOPUS:84903362411

VL - 139

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164119

ER -