The electronic virial theorem is extended to molecular systems within the framework of the Polarizable Continuum Model (PCM) to describe solvation effects. The theorem is given in the form of a relation involving the components of the energy (kinetic and potential) of a molecular solute and its electrostatic properties (potential and field) at the boundary of the cavity in the continuum medium. The virial theorem is also derived in the presence of the Pauli repulsion component of the solute-solvent interaction. Furthermore, it is shown that these forms of the PCM virial theorem may be related to the virial theorem of more simple systems as a molecule in the presence of fixed point charges, and as an atom in a spherical box with confining potential.

The virial theorem for the polarizable continuum model / Cammi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 140:8(2014), p. 084112. [10.1063/1.4866174]

The virial theorem for the polarizable continuum model

CAMMI, Roberto
2014-01-01

Abstract

The electronic virial theorem is extended to molecular systems within the framework of the Polarizable Continuum Model (PCM) to describe solvation effects. The theorem is given in the form of a relation involving the components of the energy (kinetic and potential) of a molecular solute and its electrostatic properties (potential and field) at the boundary of the cavity in the continuum medium. The virial theorem is also derived in the presence of the Pauli repulsion component of the solute-solvent interaction. Furthermore, it is shown that these forms of the PCM virial theorem may be related to the virial theorem of more simple systems as a molecule in the presence of fixed point charges, and as an atom in a spherical box with confining potential.
The virial theorem for the polarizable continuum model / Cammi, Roberto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 140:8(2014), p. 084112. [10.1063/1.4866174]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2693088
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