电负性和双原子分子的键长

本文提出估计气体双原子分子键长的公式:式中N_A和N_B是周期因子,其值决定于元素A和B在周期表中的位置,第一至第六周期分别为0.81,1.54,2.02,2.2,2.35和2.52,X_A和X_B是元素A和B调整后的鲍林电负性值;b是经验系数,对于氢化物是0.036,其他化合物为0.088;n值对氢化物是价电子数减2,其他化合物则减8。 根据这个公式,计算了161个化合物的键长,计算值与实验值间的平均误差为0.031A。

Electronegativity and Bond Length of Diatomic Molecule

In this Paper, the evaluation of bond lengths of the gaseous diatomicmolecules is suggested as follows:where NA and NB are periodic factors and the values, dependent on the position of the elements A and B in the periodic table, is 0.81, 1.54,2.02, 2.20, 2.35 and 2.52 respectively. XA and XB represent the modified electronegativity of elements A and B from Pauling electronegativity. b is the empirical coefficient, with 0.036 for the hydrides and 0.088 for other compounds. n is the value, the valence electronic number of which is minus 2 for the hydrides and minus 8 for other compounds.The bond lengths of 161 compounds are calculated with this equation and the average difference between calculated and experimental bond length is 0.03 A.