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

Alfredsson, Maria, 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. (doi:10.1016/S0301-0104(99)00012-9) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:26094)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
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
DOI/Identification number: 10.1016/S0301-0104(99)00012-9
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: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:54 UTC
Last Modified: 16 Nov 2021 10:04 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/26094 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
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