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Liquid and solid phases of water: an extensive molecular dynamics simulation with an ab initio polarizable potential

โœ Scribed by Enrico Clementi; Giorgina Corongiu; Francesco Sciortino


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
820 KB
Volume
296
Category
Article
ISSN
0022-2860

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The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli