Location
Coulter Hall, Room 211
Start Date
20-5-2017 8:30 AM
Description
A quantum mechanical solvation model is presented for a solute embedded in a polarizable dielectric medium, where the solute cavity is determined from an electronic isodensity surface in a smooth two-parameter model previously implemented in plane-wave-based density functional theory computations. In this work, solvent-solute interactions are incorporated into a Hartree-Fock framework and captured via numerical solution of the nonhomogenous Poisson equation on a real-space grid through an interface between PSI4 and the DL_MG multigrid solver library. The method is applied here to compute excited state transition energies and properties with the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). Results are presented for solvated water, as well as formaldehyde, acetone and trans-acrolein, which have low-lying n → π* transitions and associated blue shifts in aqueous solution. Comparisons are made with other theoretical approaches, including popular implicit solvation models and QM/MM methods, in addition to available experimental data.
- J. Coleman Howard, Virginia Tech
- James C. Womack, University of Southampton (U.K.)
- J. Dziedzic, University of Southampton (U.K.)
- Chris-Kriton Skylaris, University of Southampton (U.K.)
- T. Daniel Crawford, Virginia Tech
Relational Format
Conference proceeding
Recommended Citation
Howard, J. Coleman, "CL5. Excited State Transition Energies and Properties in Solution from a Smooth Dielectric Model" (2017). Southeast Theoretical Chemistry Association Meeting (SETCA). 23.
https://egrove.olemiss.edu/setca/2017/schedule/23
CL5. Excited State Transition Energies and Properties in Solution from a Smooth Dielectric Model
Coulter Hall, Room 211
A quantum mechanical solvation model is presented for a solute embedded in a polarizable dielectric medium, where the solute cavity is determined from an electronic isodensity surface in a smooth two-parameter model previously implemented in plane-wave-based density functional theory computations. In this work, solvent-solute interactions are incorporated into a Hartree-Fock framework and captured via numerical solution of the nonhomogenous Poisson equation on a real-space grid through an interface between PSI4 and the DL_MG multigrid solver library. The method is applied here to compute excited state transition energies and properties with the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). Results are presented for solvated water, as well as formaldehyde, acetone and trans-acrolein, which have low-lying n → π* transitions and associated blue shifts in aqueous solution. Comparisons are made with other theoretical approaches, including popular implicit solvation models and QM/MM methods, in addition to available experimental data.
- J. Coleman Howard, Virginia Tech
- James C. Womack, University of Southampton (U.K.)
- J. Dziedzic, University of Southampton (U.K.)
- Chris-Kriton Skylaris, University of Southampton (U.K.)
- T. Daniel Crawford, Virginia Tech
Comments
Download includes an expanded abstract with collaborators, institutional affiliations and cited references.