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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 6, Number 1
January 20, 1985 

Calculation of NMR Chemical Shift for 5dn Systems (Ⅰ). Application of the Expansion Method for Spherical Harmonics for Computation of Overlap and Dipole Moment Matrix Elements
Sangwoon Ahn, Euisuh Park, Se Woung Oh
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(r1, r2) of the reference point, and by translating the exponential part, r4exp(-β r), in terms of r1, and r2 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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