• Corpus ID: 34884688

Analytic bond-order potentials beyond

  title={Analytic bond-order potentials beyond},
  author={Ivan I. Oleinik},
Analytic bond-order potentials~BOP’s! are derived for thes and p bond orders by approximating the many-atom expansion for the bond order within the two-center, orthogonal tight-binding ~TB! model. The analytic expression, BOP4, is obtained by retaining terms to four levels in the continued fractions for the appropriate Green’s functions and describes the s bonds in the dimer C 2 , the tetrahedral methane molecule CH4 and the trigonal methyl radical CH 3 exactly. A simplified, but accurate… 

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