CHINESE JOURNAL OF ENERGETIC MATERIALS
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RDX中14N核四极耦合常数的Hartree-Fock计算
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石光明(1973-),男,在读博士研究生。

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Hartree-Fock Calculation of Nuclear Quadrupole Coupling Constants for 14N in RDX
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    用Hartree-Fock方程计算得到RDX环上14N的核四极作用的核四极耦合常数(用D95v2基组)分别为5.671,5.808,5.838 MHz,非对称参数分别为0.545、0.560和0.564。从核四极共振实验获得的14N核四极耦合常数分别为5.675、5.778,5.887 MHz,非对称参数分别是0.608 0、0.638 0和0.614 0。对环上三个氮原子的核四极耦合常数的理论值和实验值相差小而变化趋势存在显著差异的原因进行了讨论。

    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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  • 收稿日期: 2003-01-09
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  • 在线发布日期: 2011-11-03
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