【摘要】 本文推导了电负性电荷与静电势电荷的关系,并把电负性电荷用于分子力学计算.我们的推导和计算结果表明,电负性电荷也能很好的反映分子中的静电相互作用,并用于分子力学计算,从而我们为用电负性作为分子力学力场参数提供了理论根据.更多还原

【Abstract】 The relationship has been derived between the electronegative charge and the electrostatic potential charge of in this paper. The electronegative charges are applied to Molecular Mechanics calculation of 18 - crown - 6 and its compounds. The results show that both charges are equal at some approximations and the electronegative charge is suitable to MM calculation. So we provide the theoretical evidences for using electronegativity as parameter of MM calculation.更多还原