Skip to main content

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. (Contact us about this Publication)
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

chains. The ice Vm crystal structure was optimized at the Hartree-Fock

tested here the Hartree-Fock-computed QCC shifts based on the fully

(within 5-10%) with experimental shifts. The crystalline surroundings

half of the observed experimental QCC downshifts for both oxygen and

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: Faculties > Sciences > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:54 UTC
Last Modified: 06 May 2020 03:06 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
  • Depositors only (login required):