Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4758877
Keywords
ab initio calculations; density functional theory; dielectric liquids; dyes; energy gap; infrared spectra; molecular dynamics method; oscillator strengths; photoexcitation; solvent effects; ultraviolet spectra; visible spectra
Funding
- ICTP [OEA-AC-71]
- CINECA [HP10BRNG9S]
- National Science Foundation [CNS-09-58854]
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The influence of a water solvent on the optical absorption properties of alizarin is investigated using time-dependent density functional theory (TDDFT). The solvent is modeled at two different levels of theory: a structureless dielectric medium, using a polarizable continuum model, and the explicit inclusion of water molecules which are treated at the same level of theory as the solute. Thermal effects on the photoabsorption spectra are included by combining TDDFT with first principle molecular dynamics. The effect of molecular distortions on the excitation energies and oscillator strengths is analyzed, and a strong correlation between particular structural and optical properties is found. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4758877]
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