Three-dimensional model treatment of the torsional levels of isotopic water trimers

Dubravko Sabo; Zlatko Bačić; Stephan Graf; Samuel Leutwyler

doi:10.1016/0009-2614(96)00984-0

Three-dimensional model treatment of the torsional levels of isotopic water trimers

Dubravko Sabo, Zlatko Bačić, Stephan Graf, Samuel Leutwyler

Chemistry

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

Abstract

A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H₂O)₂ · D₂O and (D₂O)₂ · H₂O is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D₂O)₃ and (H₂O)₃, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate e_u and e_g torsional levels of up to 20 cm^-1. The lowest nine (eight) levels of (H₂O)₂ · D₂O ((D₂O)₂ · H₂O) are pseudorotational states. The lowest torsional excitation of (D₂O)₂ · H₂O is predicted to lie at only 1.6 cm^-1.

Original language	English (US)
Pages (from-to)	318-328
Number of pages	11
Journal	Chemical Physics Letters
Volume	261
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(96)00984-0
State	Published - Oct 18 1996

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{dcc297c52926488cb741e11bdd36a85c,

title = "Three-dimensional model treatment of the torsional levels of isotopic water trimers",

abstract = "A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H2O)2 · D2O and (D2O)2 · H2O is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D2O)3 and (H2O)3, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate eu and eg torsional levels of up to 20 cm-1. The lowest nine (eight) levels of (H2O)2 · D2O ((D2O)2 · H2O) are pseudorotational states. The lowest torsional excitation of (D2O)2 · H2O is predicted to lie at only 1.6 cm-1.",

author = "Dubravko Sabo and Zlatko Ba{\v c}i{\'c} and Stephan Graf and Samuel Leutwyler",

note = "Funding Information: ZB and DS are grateful to the National Science Foundation for supporting this research through the Grant CHE-9312312. SG and SL gratefully acknowledge support by the Schweizerische Nationalfonds through grant no. 20-40669.94.",

year = "1996",

month = oct,

day = "18",

doi = "10.1016/0009-2614(96)00984-0",

language = "English (US)",

volume = "261",

pages = "318--328",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "3",

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T1 - Three-dimensional model treatment of the torsional levels of isotopic water trimers

AU - Sabo, Dubravko

AU - Bačić, Zlatko

AU - Graf, Stephan

AU - Leutwyler, Samuel

N1 - Funding Information: ZB and DS are grateful to the National Science Foundation for supporting this research through the Grant CHE-9312312. SG and SL gratefully acknowledge support by the Schweizerische Nationalfonds through grant no. 20-40669.94.

PY - 1996/10/18

Y1 - 1996/10/18

N2 - A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H2O)2 · D2O and (D2O)2 · H2O is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D2O)3 and (H2O)3, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate eu and eg torsional levels of up to 20 cm-1. The lowest nine (eight) levels of (H2O)2 · D2O ((D2O)2 · H2O) are pseudorotational states. The lowest torsional excitation of (D2O)2 · H2O is predicted to lie at only 1.6 cm-1.

AB - A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H2O)2 · D2O and (D2O)2 · H2O is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D2O)3 and (H2O)3, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate eu and eg torsional levels of up to 20 cm-1. The lowest nine (eight) levels of (H2O)2 · D2O ((D2O)2 · H2O) are pseudorotational states. The lowest torsional excitation of (D2O)2 · H2O is predicted to lie at only 1.6 cm-1.

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