Calculation of molecular maximum bond energy structures

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8 Scopus citations


Based on the total bond energy formula proposed in the preceding paper, a new calculation procedure is suggested in the present report for calculation of maximum bond energy structures. The calculation procedure can be employed not only to construct maximum bond energy hybrid orbitals and to optimize molecular geometries according to the total bond energy formula without using any other empirical relations or approximation, but also to calculate the vibrational force constants directly through the numerical second differentiation. The calculated results are in good agreement with the experimental ones, which show that the proposed procedure is reasonable.

Original languageEnglish
Pages (from-to)137-141
Number of pages5
JournalChemical Physics Letters
Issue number1-2
StatePublished - Apr 12 1991

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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