NHn，NHm+，NH n-(n=1,2,3;m=1,2,3,4)体系Gaussian-n和CBS-n方法物理化学性质的理论研究(三)NH3，NH3+，NH3-,NH4+体系

摘要

Systematic theoretical methods have been used to study the the rmochemistry characteristics of NH3 , NH3+, NH3-, NH4+,such as di ssociation energy(DE), electron affinity(EA), ionization energy(IE), proton affinity(PE),and atomizatio n energy(AE). These methods are Gaussian-n methods: G1, G2, G2 (MP2)，and CBS-n methods: CBS-4, CBS-q, CBS-Q, CBS-APNO.%利用多种方法研究NH3, NH3+, NH3- , NH4+体系的物理化学性质: 离解能, 电子亲合势, 离化能, 质子亲合势, 原子化能． 这些方法有Gaussian-n：G1 , G2 ，G2（MP2） 以及CBS-n：CBS-4, CBS-q, CBS-Q，CBS-APNO．对所得结果及其误 差进行比较和分析．