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Full-dimensional, ab initio potential energy and dipole moment surfaces for water

✍ Scribed by Wang, Yimin; Shepler, Benjamin C.; Braams, Bastiaan J.; Bowman, Joel M.


Book ID
120163056
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
851 KB
Volume
131
Category
Article
ISSN
0021-9606

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A potential function expressed by intermolecular overlap integrals between localized molecular orbitals for water is proposed for liquid state simulations. The parameters for the potential function are calculated using the interaction energies resulting from ab initio calculations based on the MetIl