Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Calculation of NMR Chemical Shift for 5d$^n$ Systems (Ⅰ). Application of the Expansion Method for Spherical Harmonics for Computation of Overlap and Dipole Moment Matrix Elements

  • Ahn, Sang-Woon (Department of Chemistry, Jeonbug National University.) ;
  • Oh, Se-Woung (Department of Chemistry, Mogpo National College) ;
  • Park, Eui-Suh (Department of Chemistry, Jeonbug National University)
  • Published : 1985.02.20
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Abstract

The general formulas for SCF atomic orbitals |5s > and |6p > have been derived separately by expressing the spherical harmonics part in terms of the coordinate($r_1,\;$r_2$) of the reference point, and by translating the exponential part, $r^4\;exp\;(-{\beta}r)$), in terms of $r_1,\;and\;r_2$ and the modified Bessel functions. Master formulas for overlap and dipole moment matrix elements are derived. The computed values of overlap and dipole moment matrix elements for hypothetical NO molecule are exactly in agreement with those for the previous methods.

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References

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