### 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) |
---|---|

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 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*244*(3-4), 283-294. https://doi.org/10.1016/0009-2614(95)00923-R

**Three-dimensional model calculation of torsional levels of (H2O)3 and (D2O)3
.** / Sabo, Dubravko; Bacic, Zlatko; Bürgi, Thomas; Leutwyler, Samuel.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 244, no. 3-4, pp. 283-294. https://doi.org/10.1016/0009-2614(95)00923-R

}

TY - JOUR

T1 - Three-dimensional model calculation of torsional levels of (H2O)3 and (D2O)3

AU - Sabo, Dubravko

AU - Bacic, Zlatko

AU - Bürgi, Thomas

AU - Leutwyler, Samuel

PY - 1995/10/6

Y1 - 1995/10/6

N2 - A coupled three-dimensional model calculation of the low-frequency large-amplitude intermolecular torsional states in (H2O)3 and (D2O)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 (H2O)3 and (D2O)3 lie above the sixfold (upd) torsional barrier. The first eight (eleven) torsions of (H2O)3 ((D2O)3) are pseudorotational states. The 'radial' and 'polar' torsional fundamental frequencies are predicted at 151 and 160 cm-1 for (D2O)3, and for (H2O)3 at 185.0 and 185.3 cm-1, respectively. Each of these in turn support a ladder of pseudorotational levels.

AB - A coupled three-dimensional model calculation of the low-frequency large-amplitude intermolecular torsional states in (H2O)3 and (D2O)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 (H2O)3 and (D2O)3 lie above the sixfold (upd) torsional barrier. The first eight (eleven) torsions of (H2O)3 ((D2O)3) are pseudorotational states. The 'radial' and 'polar' torsional fundamental frequencies are predicted at 151 and 160 cm-1 for (D2O)3, and for (H2O)3 at 185.0 and 185.3 cm-1, respectively. Each of these in turn support a ladder of pseudorotational levels.

UR - http://www.scopus.com/inward/record.url?scp=0001368112&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001368112&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(95)00923-R

DO - 10.1016/0009-2614(95)00923-R

M3 - Article

AN - SCOPUS:0001368112

VL - 244

SP - 283

EP - 294

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3-4

ER -