Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory

April 30, 2009

Journal Article

Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory

Abstract

We study the low-lying excited states of the zinc-porphyrin molecule in aqueous solution using long-range corrected TDDFT.We report results using the CAM-B3LYP and CAM-PBE0 functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.

Revised: September 23, 2009 | Published: April 30, 2009

Citation

Govind N., M. Valiev, L. Jensen, and K. Kowalski. 2009. Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory. Journal of Physical Chemistry A 113, no. 21:6041-6043. PNNL-SA-65173. doi:10.1021/jp902118k