Use of molecular dynamics simulations wi
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Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker
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Article
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1993
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John Wiley and Sons
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English
⚖ 757 KB
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