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Computer Simulation of Water Clusterization on Chlorine Ions: 2. Microstructure

✍ Scribed by S. V. Shevkunov

Book ID
110334583
Publisher
Springer
Year
2002
Tongue
English
Weight
151 KB
Volume
64
Category
Article
ISSN
1061-933X

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We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the U Ž . Hartree᎐Fock level using a 6-31G basis set. A parallel big move hybrid Monte Carlo algorithm was used to conduct this modeling. We c