## Abstract

We have developed an analytical expression for the 6D potential energy surface of (HF)_{2} and fitted it to 1061 ab initio points covering an energy range of up to 25 000 cm^{-1} above equilibrium. The ab initio calculation used the coupled pair functional approach with an extended polarized basis set. We have adjusted 42 parameters (and constrained 7 others) in the fitting of the analytical function to the points; the standard deviation of the weighted fitting is 26.8 cm^{-1}. The minimum energy path from the linear saddle point (345 cm^{-1} above equilibrium), through the equilibrium point, to the C_{2h} saddle point (332 cm^{-1} above equilibrium) has been determined, and several cuts through the potential are presented. We plan to use this potential surface in reaction path and close coupling calculations of rotation-vibration term values.

Original language | English |
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Pages (from-to) | 3002-3007 |

Number of pages | 6 |

Journal | The Journal of Chemical Physics |

Volume | 89 |

Issue number | 5 |

DOIs | |

State | Published - 1988 |