Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3157464
Keywords
electronic structure; electrostatics; excited states; solvent effects
Funding
- Office of Basic Energy Sciences of the Department of Energy [DE-FC02-04ER15533]
- Notre Dame Radiation Laboratory [NDRL-4802]
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A dielectric continuum model of solvation is developed for use in conjunction with electronic structure calculation on vertical electronic excitation of a solute. Particular attention is paid to volume polarization arising from quantum mechanical penetration of solute charge density outside the cavity that nominally encloses it, which affects both the fast and slow components of the dielectric response. An approximation that closely simulates volume polarization while being easier to implement in practice is also described. These approaches are compared to other related formulations found in the literature.
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