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用6-31G基组对N_2-H_2O体系作了量子化学ab initio计算研究.采用模拟褪火(Simulated anneal)算法将所得的计算结果用于拟合一个适用于计算机模拟的解析势能函数.函数的形式为10-6的Lennard-Jones势加指数项校正.鉴于非极性溶质的排斥能对第一水合层的形成起着重要作用,在拟合过程中对势能的排斥部分和吸引部分作了等权考虑.
Quantum chemical ab initio calculations of N 2 -H 2 O system were performed using the 6-31G basis set.The calculated results were used to fit an analytic potential energy function suitable for computer simulation using the Simulated anneal algorithm. The Lennard-Jones Potential Plus exponent correction is in the form of 10-6. Since the repulsion of nonpolar solutes can play an important role in the formation of the first hydrate layer, the repulsive and attracting parts of the potential energy during the fitting process The right to consider.