Ab initio calculation of maximum bond order hybrid orbitals

Chang Guo Zhan, Shi Yong Ye, Chang Jun Zhang, Jian Wan

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The maximum bond order hybrid orbital (MBOHO) procedure is tested on ab initio level by use of the density matrix in Löwdin orthogonalized atomic orbital basis. The direct MBOHO calculation based on the whole density matrix includes also the hybridization of the inner atomic orbitals, and the MBOHO calculation based on the valence orbital part of the density matrix considers only the hybridization of the valence atomic orbitals. The concrete MBOHO calculations based on the ab initio calculation with STO-3G basis show that the components of the s atomic orbitals in MBOHOs and the maximum bond orders obtained from the two kinds of MBOHO calculations are very close to each other, and that the two kinds of MBOHOs all have the excellent correlativity with the nuclear spin-spin coupling constants.

Original languageEnglish
Pages (from-to)389-393
Number of pages5
JournalTheoretica Chimica Acta
Issue number5
StatePublished - Jul 1994


  • Ab initio calculation
  • Maximum bond order
  • Maximum bond order hybrid orbital
  • NMR
  • Nuclear spin coupling constant

ASJC Scopus subject areas

  • Chiropractic


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