Theoretical insight into the interactions of TMA-benzene and TMA-pyrrole with B3LYP Density-Functional Theory (DFT) and ab initio second order Møller-Plesset perturbation theory (MP2) calculations

Journal of Physical Chemistry A

Volumn 105, Issue 22, 2001, Pages 5431-5437

  Liu, Tong ^a   Gu, Jiande ^a   Tan, Xiao Jian ^a   Zhu, Wei Liang ^a,b   Luo, Xiao Min ^a   Jiang, Hua Liang ^a   Ji, Ru Yun ^a   Chen, Kai Xian ^a   Silman, Israel ^c   Sussman, Joel L ^c  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^b SINGAPORE POLYTECHNIC   (Singapore)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC SYSTEMS;

BINDING ENERGY; CARRIER CONCENTRATION; COMPLEXATION; COMPUTATIONAL METHODS; PERTURBATION TECHNIQUES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

BENZENE;

EID: 0035822220     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003098c     Document Type: Article

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