DOI QR코드

DOI QR Code

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)
  • 발행 : 1985.02.20

초록

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.

키워드

참고문헌

  1. The 3n-j Symbols M. Rotenberg
  2. Bull. Korean Chem. Soc. v.5 no.2 S. Ahn;S. W. Oh;E. Park
  3. Bull. Korean Chem. Soc. v.4 S. Ahn;S. W. Oh;E. Park
  4. Bull. Korean Chem. Soc. v.4 S. Ahn;H. C. Suh;J. S. Ko
  5. Introduction to Applied Quantum Chemistry S. P. McGlynn;L. C. Vanquickenborne;M. Kinoshita;D. G. Carroll
  6. S. Ahn;S. W. Oh
  7. Angular Momentum in Quantum Mechanics A. R. Edmonds
  8. J. Chem. Phys. v.17 R. S. Mulliken;C. A. Rieke;D. Orloff;H. Orloff
  9. J. Chem. Phys. v.47 E. Clementi;D. L. Raimondi;W. P. Reinhart
  10. J. Chem. Phys. v.38 E. Clementi;D. L. Raimondi
  11. Nuclear Phys. v.13 M. Moshinsky
  12. J. Korean Chem. Soc. v.23 S. Ahn;S. W. Oh
  13. J. Korean Chem. Soc. v.22 S. Ahn
  14. Proc. Roy. Soc. v.A354 R. M. Golding;L. C. Stubbs
  15. J. Magn. Reson. v.46 R. M. Golding;R. O. Pascual;S. Ahn
  16. J. Korean Chem. Soc. v.22 S. Ahn
  17. Honor Degree, University of New South Wales L. C. Stubbs
  18. J. Korean Chem. Soc. v.22 S. Ahn
  19. J. Korean Chem. Soc. v.22 S. Ahn;B. B. Park
  20. J. Korean Chem. Soc. v.23 S. Ahn;J. S. Ko
  21. S. Ahn
  22. J. Korean Chem. Soc. v.22 S. Ahn