SCF-MI (Self Consistent Field for Molecular Interactions) and non orthogonal CI were used to determine a water-water interaction potential, from which BSSE is excluded in an a priori fashion. The new potential has been employed in molecular dynamics simulation of liquid water at 25°C. The simulations were performed using MOTECC suite of programs. The results were compared with experimental data for water in the liquid phase, and good accordance was found, both in radial distribution functions and thermodynamic properties, as well as in geometric parameters.

New ab initio VB interaction potential for molecular dynamics simulation of liquid waterAdvances in Quantum Chemistry Volume 32

FAMULARI, ANTONINO;
1999

Abstract

SCF-MI (Self Consistent Field for Molecular Interactions) and non orthogonal CI were used to determine a water-water interaction potential, from which BSSE is excluded in an a priori fashion. The new potential has been employed in molecular dynamics simulation of liquid water at 25°C. The simulations were performed using MOTECC suite of programs. The results were compared with experimental data for water in the liquid phase, and good accordance was found, both in radial distribution functions and thermodynamic properties, as well as in geometric parameters.
Self Consistent Field for Molecular Interactions; Non orthogonal CI; water-water interaction potential; Basis Set Superposition Error; molecular dynamics simulation; liquid water
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/660449
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