## Abstract

The HD molecule in rovibrational states where the total angular momentum quantum number is equal to two (N = 2) is characterised with quantum mechanical calculations without assuming the Born–Oppenheimer (BO) approximation. Explicitly correlated all-particle Gaussian functions are used in the calculations. The convergence of the total non-BO energies of the considered states with the basis set size is analysed. The calculations of the averaged interparticle distances demonstrate the asymmetry of the electronic charge distribution. The algorithm to calculate the nuclear–nuclear correlation function for the N = 2 states is derived and implemented. Plots of this function for different rovibrational states provide a visual representation of the molecular structure.

Original language | English (US) |
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Pages (from-to) | 1-10 |

Number of pages | 10 |

Journal | Molecular Physics |

DOIs | |

State | Accepted/In press - Feb 1 2016 |

## Keywords

- ab initio methods
- Explicitly correlated Gaussian functions
- non-Born–Oppenheimer methods
- rovibrationally excited states

## ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Biophysics
- Molecular Biology