分子拓扑指数在氢化物中的应用Ⅲ.A-H键伸缩力常数K_(A-H)的计算  

APPLICATION OF TOPOLOGICAL INDEX IN INORGANIC HYDIDES Ⅲ.How to calculate the stretching force constants of A-H bonds

作　　者：孙代红 余训民 杭义萍 

机构地区：[1]荆州高等师范专科学校,荆州434100

出　　处：《松辽学刊（自然科学版）》1998年第2期19-23,共5页Songliao Journal (Natural Science Edition)

摘　　要：本文根据拓扑理论和前报研究的结果 ,继续对氢化物HnA -H型分子中A -H键伸缩力常数KA -H的递变规律进行了探讨 发现A -H键伸缩力常数KA-H与我们提出的拓扑指数YM及其本身的键长rA -H有良好的线性关系 新方法形式简洁、计算方便、物理意义明确 ,很好地解释了氢化物HnA -H型分子中A -H键的伸缩力常数KA-H的递变规律 本文还从理论上对新公式进行了证明 。An approach based on the molecular topological theory is used to study the relationship between stretching force constants of A-H bond of hydride and its topological index,and an calculation method for stretching force constants of A-H bond of hydride is proposed.Through calculation of stretching force constants of A-H bonds of 34 hydrides,the results showde:The resalts of calculation and experiment were the same,the standard deviation was less,there was a good relativity.Through calculation and comparison,we may summarite the typical features of the wethod as:Elegont accuracy,easiness of calculation,simplification of formulation and classification of hpysical meaning,primary effectuality because it has wiped out the defects within the metods of the scholars(mentioned in our text) by emphasizing the function of a molecule as a whole.

关 键 词：伸缩力常数 氢化物 化学键 分子拓扑指数 

分 类 号：O613.206[理学—无机化学] O641.2[理学—化学]