Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones
HE Xiang, WANG Fan
Department of Physics, Nanjing University, Nanjing 210093
Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones
HE Xiang;WANG Fan
Department of Physics, Nanjing University, Nanjing 210093
关键词 ：
31.15.Ew ,
33.50.-j ,
71.15.Mb ,
78.55.Kz
Abstract ： Thioaldehydes and thioketones are candidates of new photoluminescence materials. The time-dependent density functional theory is applied to calculate the absorption and emission wavelengths of ten thiocarbonyl compounds using both B3LYP and PBE0 functionals. The theoretical results are in agreement with the measurable ones. Furthermore, it is found that the maximum absorption and emission wavelengths are linearly correlated to the C-S bond lengths.
Key words ：
31.15.Ew
33.50.-j
71.15.Mb
78.55.Kz
出版日期: 2006-07-01
:
31.15.Ew
33.50.-j
(Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion))
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
78.55.Kz
(Solid organic materials)
引用本文:
HE Xiang;WANG Fan. Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones[J]. 中国物理快报, 2006, 23(7): 1738-1741.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2006/V23/I7/1738
[1]
WU Qing-Hua;HU Qian-Ku;LUO Xiao-Guang;YU Dong-Li;LI Dong-Chun;HE Ju-Long. First-Principles Study of Structural and Electronic Properties of Layered B2 CN Crystals
[2]
WU Hai-Ping;LU Gong-Li;YUAN Yong-Bo;DENG Kai-Ming;LIU Yu-Zhen;YANG Jin-Long. Geometric and Electronic Properties of Highly Fluorinated Fullerene C74 F38
[3]
Md. Naziruddin Khan;A. S. Al-Dwayyan;Z. H. Zaidi. Infrared Spectroscopic Analysis of Chrysene and 1.2-Benzanthracence in Wax films
[4]
BAI Yu-Lin;CHEN Xiang-Rong;ZHOU Xiao-Lin;CHENG Xiao-Hong;YANG Xiang-Dong;. First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters
[5]
DENG Li-Wei;ZHAO Ji-Jun;JI Guang-Fu;GONG Zi-Zheng;WEI Dong-Qing;. First-Principles Study of Orthorhombic Perovskites MgSiO3 up to 120GPa and Its Geophysical Implications
[6]
LUO Xiao-Guang;LIU Zhong-Yuan;GUO Xiao-Ju;HE Ju-Long;YU Dong-Li;TIAN Yong-Jun;SUN Jian;WANG Hui-Tian. Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2 N
[7]
YUAN Yong-Bo;DENG Kai-Ming;LIU Yu-Zhen;TANG Chun-Mei. Assignment of Photoelectron Spectra of MC2 (M= V, Cr, Fe, and Co)
[8]
SHAO Ju-Xiang;CHENG Xin-Lu;YANG Xiang-Dong;XIANG Shi-Kai. Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds
[9]
ZHAN Yong;AN Hai-Long;YU Hui;ZHANG Su-Hua;HAN Ying-Rong. Dynamical Properties of Potassium Ion Channels with a Hierarchical Model
[10]
XIAO Xing-Hong;ZHU Jun;CHEN Xiang-Rong;YANG Wei-Qing. Elastic Constants of NaCl under Pressure via First-Principles Calculations
[11]
GUO Hua-Zhong;CHEN Xiang-Rong;ZHU Jun;CAI Ling-Cang;GAO Jie. First-Principles Calculations of Elastic Constants of Superconducting MgB2
[12]
ZHU Xiao-Li;LIU Shi-Bing;CHEN Tao;JIANG Yi-Jian;ZUO Tie-Chuan. Analysis of X-Ray Photoelectron Spectroscopy of Polymethyl Methacrylate Etched by a KrF Excimer Laser
[13]
FU Dong. Nucleation for Lennard-Jones Fluid by Density Functional Theory
[14]
WEI Xin;JIANG Ping;CHE Jing-Guang. First-Principles Study of Structural and Magnetic Properties for Ultrathin Cr Films on W(100) and W(110)
[15]
TAO Wei-Dong;PAN Xue-Feng;CHEN Jian;YAN Fei-Biao;BAI Gui-Ru;LU Zu-Kang. Chiral Parameter of Transparent Films Containing Polymer Cholesteric Liquid Crystal-R
2006, Vol. 23 
