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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 4
BKCSDE 7(4)
April 20, 1986 

 
Title
Calculation of NMR Chemical Shift for a 3d1 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 |4p >
Author
Sangwoon Ahn, Dong Hee Kim, Chang Jin Choi*
Keywords
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.
Page
299 - 304
Full Text
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