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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Representation of Molecular Quadrupole Moments in Terms of Atomic Moments
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On the Representation of Molecular Quadrupole Moments in Terms of Atomic Moments

机译:用原子矩表示分子四极矩

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The magnitude and algebraic sign of the molecular quadrupole moments of the homonuclear diatomic molecules N_2,O_2,F_2,P_2,S_2 and Cl_2 are analyzed by expressing them as a sum of the quadrupole moments of the free atoms and an induced molecular quadrupole due to bond formation.This induced molecular quadrupole is further analyzed in terms of in situ atomic dipole and quadrupole moments constructed following the electron partitioning method suggested by Hirshfeld.These in situ moments are interpreted in terms of the a and pi character of the chemical bonds and are compared with those predicted by the DMA method of Stone(The Theory of Intermolecular Forces;Clarendon:Oxford,1996).
机译:分析同核双原子分子N_2,O_2,F_2,P_2,S_2和Cl_2的分子四极矩的大小和代数符号,将它们表示为自由原子的四极矩和由于键引起的分子四极矩的总和。根据Hirshfeld建议的电子分配方法,根据原位原子偶极和四极矩进一步分析了该诱导分子四极矩,并根据化学键的a和pi特性解释了这些原位矩并进行了比较与用Stone的DMA方法预测的结果(分子间力理论; Clarendon:Oxford,1996)。

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