摘要
采用CNDO/2量子化学计算方法,计算了Y,Ba及Cu的不同醇盐和水的分子结构特征,根据前线轨道和有机化学反应的关系,得到了Y,Ba及Cu的醇盐水解速度常数的相对大小,从而为金属醇盐水解法制备YBa_2Cu_3O_(7-δ)高温超导超纯细粉提出适当实验条件.
The structural properties of different alkoxides of Y, Ba and Cu are obtained by CNDO/2 quantum chemical calculations. Their relative rate coefficients k_M of the hydrolysis reactions are calculated according to the relationship between frontier orbitals and organic chemical reactions. Proper experimental corditiors for the preparation of homogeneous ultra-purity, submicro high-T_c YBa_2Cu_3O_(7-δ) supercorductors are proposed based on the above calculation results.
关键词
金属醇盐
量子化学
超导氧化物
the hydrolysis of metal alkoxides
quantum chemistry
kinetics
YBa_2Cu_3O_(7-δ)
