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Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
1999 (English)In: CHEMICAL PHYSICS, ISSN 0301-0104, Vol. 242, no 2, p. 161-175Article in journal (Other scientific) Published
Abstract [en]

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 op
Place, publisher, year, edition, pages
1999. Vol. 242, no 2, p. 161-175
Keywords [en]
electric field gradient; QCC(O-17); QCC(H-2); periodic Hartree-Fock calculation; periodic BLYP calculation; ice VIII; ice IX; water cluster; NUCLEAR MAGNETIC-RELAXATION; ELECTRIC-FIELD GRADIENTS; LIQUID WATER; AB-INITIO; MOLECULAR-PROPERTIES; INTERMOLECUL
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-84649OAI: oai:DiVA.org:uu-84649DiVA, id: diva2:112557
Note
Addresses: Hermansson K, Univ Uppsala, Angstrom Lab, Box 538, S-75121 Uppsala, Sweden.Available from: 2006-12-21 Created: 2006-12-21 Last updated: 2011-01-14

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