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Analytical form of the interaction energy of radicals at short and long distances

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Abstract

The interaction potential between two planar methyl radicals is investigated based on the available ab initio calculations. Two components contribute to this potential: a bonding potential, V B, an angle-dependent square of the overlap integral for unoccupied p s orbitals, and a nonbonding potential, V NB, a total of the long-range dispersive and short-range repulsive interactions. The analytical form of the potential, valid at longer distances, can be used for evaluation of the matrix elements of functions describing rotational states.

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Narożnik, M., Niedzielski, J. Analytical form of the interaction energy of radicals at short and long distances. Theoret. Chim. Acta 94, 257–269 (1996). https://doi.org/10.1007/BF00213711

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Key words

  • Methyl radical
  • Interaction potential