### Abstract

Ab initio calculations have been performed to determine structures and electron detachment energies of the hydrogen fluoride hydrogen-bonded polymers, (HF)(n)/^{-}, n = 5-9. In these systems, the excess electron is bound by virtue of the dipole-electron interaction. It was found that, unlike the neutral complexes which form cyclic structures, the equilibrium geometries of the anions have 'zig-zag' linear shapes. For all the five complexes, the predicted vertical detachment energies are positive (307, 363, 405, 437, and 461 meV for (HF)_{5}/^{-}, (HF)_{6}/^{-}, (HF)_{7}/^{-}, (HF)_{8}/^{-}, and (HF)_{9}/^{-}, respectively). These results were obtained at the Moller-Plesset second-order level of theory at the geometries of the anions calculated at the Hartree- Fock level. The calculations also indicate that up to n = 8, the (HF)(n)/^{-} anions are metastable systems with respect to electron detachment and simultaneous transformation of the cluster to the most stable cyclic configurations. However, calculations predict that starting from (HF)_{9}/^{-} the linear HF cluster anions are adiabatically stable systems.

Original language | English (US) |
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Pages (from-to) | 169-176 |

Number of pages | 8 |

Journal | Journal of Molecular Structure |

Volume | 513 |

Issue number | 1-3 |

DOIs | |

State | Published - Dec 7 1999 |

### Keywords

- Ab initio calculations
- Adiabatically stable systems
- Dipole-bound anions
- Hydrogen-bonded polymers

### ASJC Scopus subject areas

- Analytical Chemistry
- Spectroscopy
- Organic Chemistry
- Inorganic Chemistry

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## Cite this

^{-}, n = 5-9.

*Journal of Molecular Structure*,

*513*(1-3), 169-176. https://doi.org/10.1016/S0022-2860(99)00117-9