NHn,NHm^+,NHn^-(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(二)NH_2,NH_2^+,NH_2^-体系

THEORETICAL STUDY ON PHYSICAL CHEMISTRY CHARACTERS OF NH n,NH m +,NH - n(n=1,2,3;m=1,2,3,4) WITH GAUSSIAN n AND CBS n METHODS NH 2,NH + 2,NH - 2 SYSTEM

利用系统的理论方法研究ＮＨ２，ＮＨ２＋，ＮＨ２－体系的物理化学性质：解离能，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．

Systematic theoretical methods have been used to study the thermochemical properties of NH 2,NH 2 +,NH 2 - ,such as dissociation energy(DE),electron affinity(EA),ionization energy(IE),proton affinity(PE) and atomization energy(AE). These methods involve Gaussian n methods: G1,G2,G2 (MP2) and CBS n methods: CBS 4,CBS q,CBS Q,CBS APNO.