Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice

Alfredsson, Maria and Hermansson, Kersti (1999) Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice. Chemical Physics, 242 (2). pp. 161-175. ISSN 0301-0104. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1016/S0301-0104(99)00012-9

Abstract

Periodic ab initio calculations of the O-17 and H-2 quadrupole coupling constants (QCC) and their shifts have been performed for ice VIII and ice IX. Cluster calculations were done for smaller water clusters and chains. The ice Vm crystal structure was optimized at the Hartree-Fock and BLYP (DFT) levels with a 6-311g** basis. Out of the methods tested here the Hartree-Fock-computed QCC shifts based on the fully optimized Hartree-Fock structure are those which overall agree best (within 5-10%) with experimental shifts. The crystalline surroundings outside the tetrahedral ice cluster accounts for between a third and a half of the observed experimental QCC downshifts for both oxygen and hydrogen in ice VIII. (C) 1999 Elsevier Science B.V. All rights reserved.

Item Type: Article
Uncontrolled keywords: electric field gradient; QCC(O-17); QCC(H-2); periodic Hartree-Fock calculation; periodic BLYP calculation; ice VIII; ice IX; water cluster
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:54
Last Modified: 16 Apr 2014 13:20
Resource URI: http://kar.kent.ac.uk/id/eprint/26094 (The current URI for this page, for reference purposes)
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