Publications

2009
Raphael D Levine. 2009. Molecular Reaction Dynamics. Cambridge University Press.
Tamar Stein, Kronik, Leeor , and Baer, Roi . 2009. Prediction Of Charge-Transfer Excitations In Coumarin-Based Dyes Using A Range-Separated Functional Tuned From First Principles. J. Chem. Phys., 131, 24, Pp. 244119–5. Abstract
We study the description of charge-transfer excitations in a series of coumarin-based donor-bridge-acceptor dyes. We show that excellent predictive power for the excitation energies and oscillator strengths in these systems is obtained by using a range-separated hybrid functional within the generalized Kohn–Sham approach to time-dependent density functional theory. Key to this success is a step for tuning the range separation parameter from first principles. We explore different methods for this tuning step, which are variants of a recently suggested approach for charge-transfer excitations [T. Stein et al., J. Am. Chem. Soc. 131, 2818 (2009)]. We assess the quality of prediction by comparing to excitation energies previously published for the same systems using the approximate coupled-cluster singles and doubles (CC2) method.