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

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.

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