We formulate the general theory for bond energy and bond distance in the molecules by idealizing the problem to the electronic structure of fictitious diatomic molecule (for example C-C in the case of the single bond between carbon-carbon atoms) where the “open” bonds of the atoms are represented by a suitably hybridized orbitals associated with free spins. Thus adiabatic potentials are non-empirically and numerically computed and bond energies and bond distances are evaluated. The applications of this general theory and the numerical evaluation are reserved for later papers.

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The general theory for bond energy and bond distance in molecules developed by the author is applied to studying the characteristic features of single, double and triple bonds between carbon atoms. In other words, we study these features of single, double and triple bonds between carbon atoms by idealizing the problem to the electronic structure of fictitious diatomic molecules ≡C-C≡, =C=C= and -C≡C-, where the “open” bonds of carbon atoms are represented by a suitably hybridized orbitals, associated with free spins. Thus, adiabatic potentials are non-empirically and numerically computed and bond energies and bond distances are evaluated.
We obtain 3.1e.v., 1.25e.v. and 0.20A°, 0.10A°for the values of relative bond energy differences and bond distances differences of single and triple, double and triple bonding, compared with the experimental values, 2.9e.v., 1.0e.v. and 0.34A°, 0.12A°respectively.

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A general theory for bond energy and bond distance developed by S.Nagahara is applied to CH bond. The calculated values of bond energy and bond distance are in good agreement with the experimental values.

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