화학공학소재연구정보센터
Chemical Physics Letters, Vol.679, 60-65, 2017
Theoretical study on photoexcitation dynamics of a bis-diimine Cu(I) complex in solutions
We investigate the photoexcitation dynamics of [Cu(phen)(2)](+) (phen = 1,10-phenanthroline) in solutions by using the molecular mechanics with Shepard interpolation method, which enables us to generate potential energy surfaces of the Cu complex efficiently. The calculated flattening rates and coherent vibration motions are in good agreement with the experimental results. We find that the photoexcitation dynamics in the gas phase is much different from those in solutions, which indicates the importance of the solvent effects on the photoexcitation dynamics. (C) 2017 Elsevier B.V. All rights reserved.