Recent Advances in the Coupled-Cluster Analytical Derivatives Theory for Molecules in Solution Described With the Polarizable Continuum Model (PCM)

Cammi, Roberto

doi:10.1016/b978-0-12-396498-4.00001-6

Cited by 4 publications

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“…This basic energy functional plays a fundamental role in the QM description of the stationary properties molecular solute, as it satisfies a generalization of the Hellmann-Feynman theorem. [20][21][22] The virial theorem, which relates the kinetic energy and potential energy components of atomic and molecular systems, is one of the general results of Quantum Chemistry, [23][24][25] and of large conceptual importance for the description of these systems. 26,27 However, until now the virial theorem has been limited to the case of isolated molecules, and its formulation for molecular solutes in the framework of the PCM model is the main aim of this paper.…”

Section: Introductionmentioning

confidence: 99%

The virial theorem for the polarizable continuum model

Cammi

2014

The Journal of Chemical Physics

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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.

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