论文部分内容阅读
在Hellmann-Feynman(H-F)力的计算和分解基础上,依据静电力平衡原理,探讨了氟化氢分子中电荷分布的特点,论述了分子形成过程中氟的内层1s电子和2p_π电子运动状态的改变.依据H-F力,建议了划分重叠集居数的方法,以氟化氢和氟化锂为例,讨论了极性键和离子键的特性和区别.把H-F力用于张力分子的研究,提出了计算键弯曲角的方法,定义了弯键和张力分子的胁变能,并计算出环丙烷的C—C键弯曲角为22.32°,弯键的胁变能为0.4181a.u.
Based on the calculation and decomposition of Hellmann-Feynman (HF) forces, the distribution of charge in hydrogen fluoride molecules is discussed according to the principle of electrostatic force balance. The changes of the 1s electrons and 2p_π electrons in the inner layer of fluorine during molecular formation are discussed Based on the HF force, a method of dividing the number of overlapping clusters is proposed, taking hydrogen fluoride and lithium fluoride as examples, the characteristics and differences of polar bonds and ionic bonds are discussed.For HF molecules, Key bending angle of the method to define the bending bond and tension molecules of the molecular energy and calculated the cyclopropane C-C bond bending angle of 22.32 °, the bending bond of the threat energy of 0.4181au