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Hartree-Fock Calculation of Nuclear Quadrupole Coupling Constants for 14N in RDX
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    Abstract:

    The nuclear quadrupole interaction parameters for the three 14N nucleus in the ring of RDX have been calculated using the Hartree-Fock procedure. The calculated quadrupole coupling constants for the three 14N nucleus are 5.671,5.808 and 5.838 MHz,and the asymmetry parameters 0.545,0.560 and 0.564,respectively,approaching the corresponding experimental values(5.675,5.778 and 5.887 MHz for coupling constants,0.608 0,0.638 0 and 0.614 0 for asymmetry parameters). But the order of calculated quadrupole coupling constants of the three 14N nucleus is different from that of the experimental,and the reason has been analyzed.

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石光明,徐更光,王廷增,等. RDX中14N核四极耦合常数的Hartree-Fock计算[J].含能材料,2003,11(4):224-226.
SHI Guang-ming, XU Geng-guang, WANG Ting-zeng, et al. Hartree-Fock Calculation of Nuclear Quadrupole Coupling Constants for 14N in RDX[J]. Chinese Journal of Energetic Materials,2003,11(4):224-226.

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History
  • Received:January 09,2003
  • Revised:
  • Adopted:
  • Online: November 03,2011
  • Published: