Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice

Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993) Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice. Journal of Computational Chemistry, 14 12: 1553-1560. doi:10.1002/jcc.540141218


Author Eggenberger, R
Gerber, S
Huber, H
Searles, D
Welker, M
Title Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice
Journal name Journal of Computational Chemistry   Check publisher's open access policy
ISSN 0192-8651
Publication date 1993-12
Sub-type Article (original research)
DOI 10.1002/jcc.540141218
Volume 14
Issue 12
Start page 1553
End page 1560
Total pages 8
Language eng
Keyword Nuclear Magnetic-Relaxation
Neutron-Diffraction
Potential Functions
Field Gradient
Basis Sets
Row Atoms
Proton
Ih
Model
Phase
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: Australian Institute for Bioengineering and Nanotechnology Publications
 
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