Outperformance of CAM-B3LYP than M062X Density Functional in Mixed Transition of Local Excitation and Charge Transfer
Year: 2018
Journal of Atomic and Molecular Sciences, Vol. 9 (2018), Iss. 3 : pp. 39–41
Abstract
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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.100718.111518a
Journal of Atomic and Molecular Sciences, Vol. 9 (2018), Iss. 3 : pp. 39–41
Published online: 2018-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 3
Keywords: Photoswitches Hemithioindigo Vertical Excitation Energy Density Functional.
Author Details
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Watt, Devan R.
Duncan, Katelyn M.
Barcenas, German
Shaw, Kaden
Knowlton, William B.
Yurke, Bernard
Pensack, Ryan D.
Mass, Olga A.
Li, Lan
The Journal of Physical Chemistry A, Vol. 128 (2024), Iss. 36 P.7581
https://doi.org/10.1021/acs.jpca.4c03821 [Citations: 0]