Successive lithiation of acetylene, ethylene and benzene: a comprehensive computational study of large static second hyperpolarizability

2017 ◽  
Vol 19 (6) ◽  
pp. 4768-4777 ◽  
Author(s):  
Avijit Mondal ◽  
Kaushik Hatua ◽  
Ria Sinha Roy ◽  
Prasanta K. Nandi
Keyword(s):  
Electron Correlation ◽  
Computational Study ◽  
Correlation Effect ◽  
Second Hyperpolarizability ◽  
Electron Correlation Effect

This work is a revisit of the study of the electron correlation effect of lithium substitution on the second hyperpolarizability (106 a.u.) of acetylene, ethylene and benzene.

Ab initio calculation of [OH−;e+] system with consideration of electron correlation effect

1994 ◽  
Vol 101 (7) ◽  
pp. 5925-5928 ◽  
Author(s):  
Masanori Tachikawa ◽  
Hiroshi Sainowo ◽  
Kaoru Iguchi ◽  
Kazunari Suzuki
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Ab Initio Calculation ◽  
Correlation Effect ◽  
Electron Correlation Effect

Reexamination of the Symmetry Rule for Bond Distortions in Conjugated Hydrocarbons

2002 ◽  
Vol 2002 (8) ◽  
pp. 372-373
Author(s):  
Masahiro Kataoka
Keyword(s):  
Perturbation Method ◽  
Electron Correlation ◽  
Correlation Effect ◽  
Second Order ◽  
Order Perturbation ◽  
Mo Calculations ◽  
Geometrical Structures ◽  
Electron Correlation Effect ◽  
Conjugated Hydrocarbons

Pariser–Parr–Pople-type SCF MO calculations with the electron correlation effect given by the Brillouin-Wigner second-order perturbation method with Epstein–Nesbet energy denominators and by the Pople–Seeger–Krishnan correction show that the symmetry rule for bond distortions in conjugated hydrocarbons is effective for predicting the geometrical structures of [4 n+2]annulenes.

Static second hyperpolarizability of twisted ethylene: A comprehensive computational study

2015 ◽  
Vol 14 (08) ◽  
pp. 1550060 ◽  
Author(s):  
Avijit Mondal ◽  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Electron Correlation ◽  
Density Functional ◽  
Computational Study ◽  
Present Calculation ◽  
Functional Theory ◽  
Second Hyperpolarizability ◽  
Dominant Feature ◽  
Diradical Character ◽  
Static Electron ◽  
Good Agreement

Twisted conformations of ethylene molecule have diradical character and the second hyperpolarizability of these conformations is best described by the multiconfigurational self consistence field theory (MCSCF) wave function. Present calculation indicates that unrestricted density functional theory (UDFT) predicts second hyperpolarizability which is qualitatively correct for the intermediate diradical region. However, for the two extremities, i.e. rear diradical region and near diradical region, the second hyperpolarizability obtained by UDFT methods differ significantly from the MRCISD result. The BHHLYP and LC-BLYP ([Formula: see text]) results of [Formula: see text] are found to be in good agreement with the MRCISD result. Using the spin-projected UDFT methods almost similar results are obtained. The reasonably fair agreement between the calculated results of second hyperpolarizability obtained at the MRCISD and CASSCF(4,4) levels demonstrates that static electron correlation is the dominant feature of twisted ethylene.

Ab initio investigations of electron correlation effect and phonon dynamics of orthorhombic uranium

2014 ◽  
Vol 252 (3) ◽  
pp. 521-531 ◽  
Author(s):  
Jin-Wen Yang ◽  
Tao Gao ◽  
Ben-Qiong Liu ◽  
Guang-Ai Sun ◽  
Bo Chen
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Correlation Effect ◽  
Electron Correlation Effect ◽  
Phonon Dynamics
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