Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3562211
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Funding
- Italian MIUR Ministero dell'Istruzione, Universitae Ricerca
- Japan Society for the Promotion of Science (JSPS)
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan
- Next Generation Supercomputing Project
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In this paper, we present the theory and implementation of a nonequilibrium solvation model for the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method in the polarizable continuum model. For nonequilibrium solvation, we adopted the Pekar partition scheme in which solvent charges are divided into dynamical and inertial components. With this nonequilibrium solvation scheme, a vertical transition from an initial state to a final state may be described as follows: the initial state is described by equilibrium solvation, while in the final state, the inertial component remains in the solvation for the initial state; the dynamical component will be calculated self-consistently for the final state. The present method was applied to the vertical photoemission and absorption of s-trans acrolein and methylenecyclopropene. The effect of nonequilibrium solvation was significant for a polar solvent. (C) 2011 American Institute of Physics. [doi:10.1063/1.3562211]
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