单键键长的求算及其在计算热力学同位素效应中的应用

    EVALUATION OF SINGLE BOND LENGTH AND ITS APPLICATION FOR CALCULATING THER-MODYNAMIC ISOTOPE EFFECT

    • 摘要: 发现了r_(HC)=r_H+r_C-0.18i(1/r_C)~(1/2)+0.05和r_(AB)=r_A+r_B-(i/3)(r_A/r_B)~(1/2)两式能准确地表示氢化物中的含氢键(H-C)和其它化合物中的其它键(A-B)的单键键长(r_(HC),r_(AB))、共价半径(r_H,r_C,r_A,r_B)及离子性百分数(i)之间的关系。式中指定原子B的电负性比A的大。由算得的键长值估算了各种分子的约化配分函数比。

       

      Abstract: It is found that the relation among single bond length (rHC, rAB), covalent radius (rH,rC,rA,rB) and percent ionic character (i) is quite accurately given by the expressionsrHC=rH+rC- (0.18i-1/2/rc +0.05) for hydrogen bond (H-C) in hydride and rAB=rA +rB -3-1 ir1/2/A r-1/2/B for bond (A-B) in other compound, in which the electronegativity of atom B is greater than that of atom A. From the calculated bond lengths the reduced partition function ratios of various molecular species are estimated.

       

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