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.

LOCAL APPROACH TO VARIATIONAL METHOD FOR ELECTRON CORRELATION IN NARROW BAND SYSTEMS

1987 ◽  
Vol 01 (05n06) ◽  
pp. 1311-1320 ◽  
Author(s):  
GUO-ZHU WEI ◽  
HUI-QUAN NIE ◽  
KAI-YI ZHANG ◽  
K.A. CHAO
Keyword(s):  
Electron Correlation ◽  
Narrow Band ◽  
Correlation Effect ◽  
Second Order ◽  
Order Perturbation ◽  
Extended Hubbard Model ◽  
Perturbation Calculation ◽  
Local Approach ◽  
Third Order ◽  
Electron Correlation Effect

Using the local approach, we have performed a third order perturbation calculation to investigate the electron correlation effect in extended Hubbard model with both positive and negative intraatomic and interatomic correlation energies. We found the significant third order correction over the second order terms. Consequently, all published results, especially the phase diagrams which were derived with the second order perturbation calculation are not reliable.

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
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