Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation
Aguilar, M. A. ; Olivares del Valle, F. J. ; Tomasi, J.
College Park, Md. : American Institute of Physics (AIP)
Published 1993
College Park, Md. : American Institute of Physics (AIP)
Published 1993
ISSN: |
1089-7690
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Source: |
AIP Digital Archive
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Topics: |
Physics
Chemistry and Pharmacology
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Notes: |
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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Type of Medium: |
Electronic Resource
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URL: |