ISSN : 1226-0517(Print)
ISSN : 2288-9604(Online)
ISSN : 2288-9604(Online)
Journal of Korean Society for Imaging Science and Technology Vol.26 No.3 pp.70-77
DOI : http://dx.doi.org/10.14226/KSIST.2020.26.03.2
DOI : http://dx.doi.org/10.14226/KSIST.2020.26.03.2
The electron acceptor effect of end group on charge transfer excitation energy calculations using long-range corrected density functional theory
Abstract
The charge transfer (CT) excitation energy calculations of H2N-(CH=CH)3-X and the H2N-H.....H-X structures with the various electron acceptors (-X) were performed with comparing the accuracy of various calculation methods, such as B3LYP, long-range corrected (LC)-BLYP, and EOM-CCSD. Both intra-molecular and inter-molecular systems showed a tendency for CT excitation energy to decrease as the electronic accepting property increases, and LC-BLYP showed the best accuracy in both inter- and intra-molecular CT excitation energy. In this study, it was confirmed that unexpectedly larger range separation parameter(μ) values of LC-BLYP showed better results of CT excitation energy.