Theory of the Relation between Bond Length and Bond Order by an Extended INDO Method

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概要

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• We consider a system consisted of even valence-shell electrons according to the LCAO-ASMO-SCF theory, and we first point out that the extended INDO method proposed by Sugirnoto etat. can systematically be formulated by taking account of the zeroth- and first-order effects inrespect to overlap integral .5.(.A).(B) between atomic orbitals (p, P) on bonded atoms (A,B). Onthis basis, the approximate expression of ground-state configuration energy E. is divided intoseveral parts using 7T- and a-type bond orders, and a general relation between bond length andbond order is derived by approximating ,5.(..y).(j3) and two-center Coulomb integral 'X.(.X).(B) (sdenoting Is- or 2s-orbital) as quadratic functions of bond length 7?l,XBI. Finally, the reasonabilityand usefulness of this relation are discussed in fig.

• 社団法人日本物理学会の論文
• 1996-06-15

著者

• Suzuki Hideo

  Department of Information and Network Science, Chiba Institute of Technology

• SUZUKI Hitoshi

  Tohoku Gakuin University

• 鈴木 秀男

  慶應義塾大学

• ODAI Kei

  Department of Electronics and Informatics, North Shore College

• 鈴木 秀男

  University Of Tsukuba

• Sakurai H

  Nanomaterials Laboratory National Institute For Materials Science

• Suzuki H

  National Inst. Materials Sci. Ibaraki

• Odai K

  North Shore Coll. Atsugi

• Odai Kei

  Department Of Electronics And Informatics North Shore College

• ONO HIDEKI

  Department of Pharmacy, Branch Hospital, the University of Tokyo

• Suzuki H

  Waseda Univ. Tokyo

• ONO Hideki

  Laboratory of CNS Pharmacology, Graduate School of Pharmaceutical Sciences, Nagoya City University

• Ono H

  Univ. Tokyo

• Ono Hideki

  Department Of Cardiology Ninon University Surugadai Hospital

• Suzuki Hideo

  Department Of Cardiology Surugadai Nihon University Hospital

• Suzuki Hideo

  Department of Bioscience Research, Tsukuba Research Laboratory, Toagosei Co., Ltd.

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