A new model potential for van der Waals atomic pairs is proposed and shown to be in excellent agreement with ab initio calculations and experimental potentials. The model allows the potential energy of a given pair to be estimated with good accuracy from ab initio density functional calculations of the free-atom electron densities.
A new model for atom–atom potentials
MORGANTE, ALBERTO;TOMMASINI, FERNANDO;
1994-01-01
Abstract
A new model potential for van der Waals atomic pairs is proposed and shown to be in excellent agreement with ab initio calculations and experimental potentials. The model allows the potential energy of a given pair to be estimated with good accuracy from ab initio density functional calculations of the free-atom electron densities.File in questo prodotto:
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