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报道了一个关于 ClH2 反应体系的被称为BW3的从头算解析势能面. 这个势能面是基于用多参考组态相互作用(MRCI) + 标度外部相关(SEC)的方法和非常大的基组计算得到的约1 200个从头算能点拟合而成, 且拟合达到了很高的精度. BW3面能正确重复H2和HCl的离解能, 及Cl + H2抽取反应的吸收热. 对于Cl + H2抽取反应, BW3给出的鞍点位于线性构型, 垒高为32.84 kJ/mol; 对于H + ClH 交换反应, BW3 也给出线性势垒, 垒高为77.4 kJ/mol.
Reported a ab initio analytic potential energy surface called BW3 for the ClH2 reaction system based on the method of multiple reference configuration interaction (MRCI) + scaled external correlation (SEC) and the very large base set The calculated approxi- mately 1 200 abacus energies fit well and the fit achieves high accuracy.The BW3 surface can correctly reproduce the dissociation energies of H2 and HCl and the absorption heat of the Cl + + H2 extraction reaction, BW3 gives a saddle point in a linear configuration with a height of 32.84 kJ / mol; for the H + ClH exchange reaction, BW3 also gives a linear barrier with a height of 77.4 kJ / mol.