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

Dubravko Sabo; Zlatko Bačić; Thomas Bürgi; Samuel Leutwyler

doi:10.1016/0009-2614(95)00923-R

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

Dubravko Sabo, Zlatko Bačić, Thomas Bürgi, Samuel Leutwyler

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	283-294
Number of pages	12
Journal	Chemical Physics Letters
Volume	244
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(95)00923-R
State	Published - Oct 6 1995

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{bf35c0fa86d34d9c82fa54f04d2c333f,

title = "Three-dimensional model calculation of torsional levels of (H2O)3 and (D2O)3 ",

abstract = "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.",

author = "Dubravko Sabo and Zlatko Ba{\v c}i{\'c} and Thomas B{\"u}rgi and Samuel Leutwyler",

note = "Funding Information: ZB and DS are grateful to the National Science Foundationf or supportingt his researcht hroughthe Grant CHE-9312312T. B and SL gratefullya cknowl-edge supportb y the Schweiz. Nationalfonds.",

year = "1995",

month = oct,

day = "6",

doi = "10.1016/0009-2614(95)00923-R",

language = "English (US)",

volume = "244",

pages = "283--294",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3-4",

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

AU - Sabo, Dubravko

AU - Bačić, Zlatko

AU - Bürgi, Thomas

AU - Leutwyler, Samuel

N1 - Funding Information: ZB and DS are grateful to the National Science Foundationf or supportingt his researcht hroughthe Grant CHE-9312312T. B and SL gratefullya cknowl-edge supportb y the Schweiz. Nationalfonds.

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.

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

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

M3 - Article

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SN - 0009-2614

VL - 244

SP - 283

EP - 294

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

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

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