Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Calculation of NMR Chemical Shift for a 3d$^1$ System in a Strong Crystal Field Environment of Tetrahedral Symmetry (1). Application of the Expansion Method for a Spherical Harmonics for Derivation of Overlap and the Dipole Moment Matrix Elements of $\mid$4p > Atomic Orbitals and Derivation of the Radial Integrals for the Hyperfine Interaction for $\mid$4p > Atomic Orbitals

  • Published : 1986.08.20
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Abstract

Master formulas for overlap integrals and the dipole moments involving |4p > atomic orbitals have been derived by the expansion method for spherical harmonics. The radial integrals for the hyperfine interaction have also been derived for |4p > atomic orbitals. The calculated values of the overlap integrals and dipole moment matrix elements by the expansion method for spherical harmonics for a hypothetical NO molecule are exactly in agreement with those of Mulliken's method. The radial integrals for the hyperfine interaction may be used to calculate the chemical shift for |4p > atomic orbitals.

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References

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