Abstract

The nuclear spin-spin coupling constant of H-D molecule is calculated using ab initio LCAO MO SCF method using extended basis sets with and without configuration interaction. The essential feature of this calculation is that the delta function arising from the Fermi contact operator is removed by transformation. The perturbation variation theory, then, leads to a minimization of a finite part of the second order energy and a better convergence of the value of the coupling constant is expected. Calculations show that this convergence is improved by the transformation used. Moreover we show that the coupling constants are not very sensitive to the exact behavior of the contact operator near the nucleus provided that these operators are proportional to r N −2 near the nuclei.

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