## Abstract

Direct variational calculations are performed for all bound rovibrational states of the H_{2}^{+} ion corresponding to the ground and first excited rotational levels (the N = 0 and N = 1 states). The Born-Oppenheimer (BO) approximation is not assumed in the calculations and all-particle explicitly correlated Gaussian basis functions are used for the wave-function expansion. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The non-BO energies are used to determine the ortho-para nuclear-spin isomerization energies and the non-BO wave functions are used to determine the expectation values of the interparticle distances.

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

Pages (from-to) | 134-140 |

Number of pages | 7 |

Journal | Chemical Physics Letters |

Volume | 621 |

DOIs | |

State | Published - Feb 4 2015 |

## ASJC Scopus subject areas

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

## Fingerprint

Dive into the research topics of 'Para-ortho isomerization of H_{2}

^{+}. Non-Born-Oppenheimer direct variational calculations with explicitly correlated all-particle Gaussian functions'. Together they form a unique fingerprint.