Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation

Aguilar, M. A.; Olivares del Valle, F. J.; Tomasi, J.
May 1993
Journal of Chemical Physics;5/1/1993, Vol. 98 Issue 9, p7375
Academic Journal
The electrostatic relationships necessary for the quantum-mechanical evaluation of the properties of a solute experiencing sudden changes in its internal charge distribution are here presented in a form suitable to perform accurate quantum-mechanical calculations of the solute properties. Attention has been paid to express the boundary conditions in the most convenient form and to avoid further constraints on the elaboration of the computational procedures. The approach exploits the separation of orientational (inertial) and electronic (inertialess) components of the polarization and complements the polarizable continuum method [Chem. Phys. 65, 239 (1982)], usually employed for static descriptions. Examples of application of the method to photoionization and electronic transitions processes are shown.


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