## Abstract

A coupled three-dimensional model calculation of the low-frequency large-amplitude intermolecular torsional states in (H_{2}O)_{3} and (D_{2}O)_{3} is presented, based on the analytical modEPEN intermolecular potential surface and a three-dimensional discrete variable representation approach. The lowest torsional levels of both (H_{2}O)_{3} and (D_{2}O)_{3} lie above the sixfold (upd) torsional barrier. The first eight (eleven) torsions of (H_{2}O)_{3} ((D_{2}O)_{3}) are pseudorotational states. The 'radial' and 'polar' torsional fundamental frequencies are predicted at 151 and 160 cm^{-1} for (D_{2}O)_{3}, and for (H_{2}O)_{3} at 185.0 and 185.3 cm^{-1}, respectively. Each of these in turn support a ladder of pseudorotational levels.

Original language | English (US) |
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Pages (from-to) | 283-294 |

Number of pages | 12 |

Journal | Chemical Physics Letters |

Volume | 244 |

Issue number | 3-4 |

DOIs | |

State | Published - Oct 6 1995 |

## ASJC Scopus subject areas

- General Physics and Astronomy
- Physical and Theoretical Chemistry

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