An intermolecular potential energy surface was derived for the hydrogen‐bonded water trimer as a function of the three torsional angles ω1, ω2, ω3, for energies up to 1300 cm−1 (3.7 kcal/mol) above the global minimum. The O...O distances and the intramolecular geometry of the H2O molecules are held fixed. This surface is based on the ab initio calculations presented in a companion paper [W. Klopper et al., J. Chem. Phys. 103, 1085 (1995)], which involve very large basis sets and the most extensive treatment of correlation energy for calculations of (H2O)3 so far. The 70 ab initio interaction energies, multiplied by six due to the S6 symmetry of the surface, were fitted using an analytical potential function, with an average error of ≊11 cm−1. This potential provides a rapidly computable analytical expression for use in calculations of torsional eigenfunctions and ‐values and other properties of this cluster. Also given is a classification of the low‐lying torsional wave functions according to nodal properties.
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15 July 1995
Research Article|
July 15 1995
An ab initio derived torsional potential energy surface for (H2O)3. I. Analytical representation and stationary points
Thomas Bürgi;
Thomas Bürgi
Institut für Anorganische, Analytische und Physikalische Chemie, Freiestr. 3, CH‐3000 Bern 9, Switzerland
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Stephan Graf;
Stephan Graf
Institut für Anorganische, Analytische und Physikalische Chemie, Freiestr. 3, CH‐3000 Bern 9, Switzerland
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Samuel Leutwyler;
Samuel Leutwyler
Institut für Anorganische, Analytische und Physikalische Chemie, Freiestr. 3, CH‐3000 Bern 9, Switzerland
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Wim Klopper
Wim Klopper
Interdisziplinäres Projektzentrum für Supercomputing, Eidgenössische Technische Hochschule, CH‐8092 Zürich, Switzerland
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Thomas Bürgi
Stephan Graf
Samuel Leutwyler
Wim Klopper
Institut für Anorganische, Analytische und Physikalische Chemie, Freiestr. 3, CH‐3000 Bern 9, Switzerland
J. Chem. Phys. 103, 1077–1084 (1995)
Article history
Received:
September 30 1994
Accepted:
April 11 1995
Citation
Thomas Bürgi, Stephan Graf, Samuel Leutwyler, Wim Klopper; An ab initio derived torsional potential energy surface for (H2O)3. I. Analytical representation and stationary points. J. Chem. Phys. 15 July 1995; 103 (3): 1077–1084. https://doi.org/10.1063/1.469818
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