HOME    About this site    mypage    Japanese    library    university    Feedback

University of the Ryukyus Repository >
Faculty of Science >
Bulletin >
Bulletin of Science & Engineering Division, University of Ryukyus. Mathematics & natural >
No.15 (1972/03) >

 
Title :Molecular Orbital Calculation with The Extended Huckel Method for H_2 O_2 Molecule
Authors :Kamizato, Tsuneo
Yara, Asao
Authors alternative :神里, 常雄
屋良, 朝夫
Issue Date :1-Mar-1972
Abstract :We investigated the electronic structure or H_2 O_2 molecule using the extended Huckel method. The exchange integrals H__<ij> have been evaluated by using the Cusachs' approximation. The caluculation has been carried out with the bond lengths and the O- O-H angle fixed to the experimental data and the dihedral angle used as the only parameter. The equilibrium dihedral angle, obtained as the result, almost coincide with the observed value, but the result for the electron population bas como out poor. We infer that the Cusachs type exchange integral gives fairly good result for small overlapping S_<ij> and rather poor rerult for large S_<ij>.
Type Local :紀要論文
Publisher :琉球大学理工学部
URI :http://hdl.handle.net/20.500.12000/23461
Citation :琉球大学理工学部紀要. 理学編 = Bulletin of Science & Engineering Division, University of Ryukyus. Mathematics & natural sciences no.15 p.45 -50
Appears in Collections:No.15 (1972/03)

Files in This Item:

File Description SizeFormat
No15p045.pdf798KbAdobe PDFView/Open