TY - JOUR
T1 - Outperformance of CAM-B3LYP than M062X Density Functional in Mixed Transition of Local Excitation and Charge Transfer
AU - Luo , Jian
AU - Liu , Yan
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 39
EP - 41
PY - 2019
DA - 2019/01
SN - 9
DO - http://doi.org/10.4208/jams.100718.111518a
UR - https://global-sci.org/intro/article_detail/jams/12999.html
KW - Photoswitches, Hemithioindigo, Vertical Excitation Energy, Density Functional.
AB - <p style="text-align: justify;">A balance between the local excitation (LE) and charge-transfer (CT) transitions is an important
issue of a density functional. In this work, we compare the performance between the global hybrid functional
M062X and long-range separated functional CAM-B3LYP when they calculate the absorption energies of
visible light photoswitches hemithioindigo (HTI) Z1, Z2, Z4, Z5 and Z7. The electronic excitations of HTI Z1 and
Z2 are mixtures of LE and CT transitions. CAM-B3LYP succeeds to predict the same absorption energy
sequence of the five compounds as the experimental results while M062X predicts a wrong sequence of HTI
Z1 and Z2. Another global hybrid functional M06 is also employed for a comparison. Finally, we suggest CAM-B3LYP rather than M062X when dealing with mixed electronic transtions.</p>