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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 26, 1973 - Issue 3
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Original Articles

Calculation of molecular one-electron properties using coupled Hartree-Fock methods

II. The water molecule

Knud Thomsen Department of Chemistry, University of Aarhus, 8000, Aarhus C, Denmark
&
Peter Swanstrøm Department of Chemistry, University of Aarhus, 8000, Aarhus C, Denmark
Pages 751-763 | Received 26 Mar 1973, Published online: 23 Aug 2006
 
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Abstract

Various second-order properties for H2O have been computed using a near Hartree-Fock gaussian wave function and a coupled Hartree-Fock scheme. Satisfactory agreement with experimental data is obtained for vibrational frequencies and for magnetic properties. The calculated electric polarizability only accounts for 64 per cent of the experimental value.

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Related Research Data

The Rayleigh depolarization ratio and rotational Raman spectrum of water vapor and the polarizability components for the water molecule
Source: AIP Publishing
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
Source: Taylor & Francis
Generalization for perturbation-dependent non-orthogonal basis set† This research was partly supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences.
Source: Informa UK Limited

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