Reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters: Torsional vibrational manifold of the water trimer

Zlatko Bačić

doi:10.1016/S0010-4655(02)00153-4

Reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters: Torsional vibrational manifold of the water trimer

Zlatko Bačić

Chemistry

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

Abstract

The reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters was presented. The three-dimensional bound state calculation of the intermolecular torsional energy levels of (H₂O)₃, (D₂O)₃, other isotopomers and quantum (3+1)-dimensional torsional-stretching calculations were reviewed. Results showed that the equilibrium geometry and separability of harmonic vibrational modes were not applicable to the vibration-rotation-tunneling (VRT) dynamics of highly fluxional and anharmonic weakly bound molecular species.

Original language	English (US)
Pages (from-to)	184-193
Number of pages	10
Journal	Computer Physics Communications
Volume	145
Issue number	1
DOIs	https://doi.org/10.1016/S0010-4655(02)00153-4
State	Published - May 1 2002

ASJC Scopus subject areas

Hardware and Architecture
General Physics and Astronomy

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10.1016/S0010-4655(02)00153-4

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title = "Reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters: Torsional vibrational manifold of the water trimer",

abstract = "The reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters was presented. The three-dimensional bound state calculation of the intermolecular torsional energy levels of (H2O)3, (D2O)3, other isotopomers and quantum (3+1)-dimensional torsional-stretching calculations were reviewed. Results showed that the equilibrium geometry and separability of harmonic vibrational modes were not applicable to the vibration-rotation-tunneling (VRT) dynamics of highly fluxional and anharmonic weakly bound molecular species.",

author = "Zlatko Ba{\v c}i{\'c}",

note = "Funding Information: The research described in this work has been supported in part by the National Science Foundation, through the Grant CHE-9613641. The donors of the Petroleum Research Fund, administered by the ACS, are also acknowledged for partial support of this research. This work would not have been possible without the efforts of my former graduate student, Dr. D. Sabo (now at Brown University), and the stimulating collaboration with Prof. S. Leutwyler (Univer-sit{\"a}t Bern, Switzerland) and the members of his group whose names appear in the references. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",

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doi = "10.1016/S0010-4655(02)00153-4",

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N1 - Funding Information: The research described in this work has been supported in part by the National Science Foundation, through the Grant CHE-9613641. The donors of the Petroleum Research Fund, administered by the ACS, are also acknowledged for partial support of this research. This work would not have been possible without the efforts of my former graduate student, Dr. D. Sabo (now at Brown University), and the stimulating collaboration with Prof. S. Leutwyler (Univer-sität Bern, Switzerland) and the members of his group whose names appear in the references. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 2002/5/1

Y1 - 2002/5/1

N2 - The reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters was presented. The three-dimensional bound state calculation of the intermolecular torsional energy levels of (H2O)3, (D2O)3, other isotopomers and quantum (3+1)-dimensional torsional-stretching calculations were reviewed. Results showed that the equilibrium geometry and separability of harmonic vibrational modes were not applicable to the vibration-rotation-tunneling (VRT) dynamics of highly fluxional and anharmonic weakly bound molecular species.

AB - The reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters was presented. The three-dimensional bound state calculation of the intermolecular torsional energy levels of (H2O)3, (D2O)3, other isotopomers and quantum (3+1)-dimensional torsional-stretching calculations were reviewed. Results showed that the equilibrium geometry and separability of harmonic vibrational modes were not applicable to the vibration-rotation-tunneling (VRT) dynamics of highly fluxional and anharmonic weakly bound molecular species.

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Reduced-dimensionality quantum bound state treatment of hydrogen-bonded clusters: Torsional vibrational manifold of the water trimer

Abstract

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