| 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（三）NH3,NH3^＋,NH3^—,NH4^＋体系 |
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| 引用本文： | 许佩军,张艳春,喻身启,YU Shen-qi.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（三）NH3,NH3^＋,NH3^—,NH4^＋体系[J].辽宁师范大学学报(自然科学版),2001,24(1):25-29. |
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| 作者姓名： | 许佩军 张艳春 喻身启 YU Shen-qi |
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| 作者单位： | 1. 辽宁师范大学 物理系,
2. Department of Physics,Liaoning Normal University, |
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| 摘 要： | 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-APNO。对所得结果及其误差进行比较和分析。
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| 关 键 词： | Gaussian－n CBS－n 电子亲合势 离化能 质子亲合势 解离能 原子化能 氮氢分子体系 |
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_3, NH_3~+, NH_3~-, NH_4~+ System |
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| XU Pei-jun,ZHANG YAN-CHUN,YU Shen-qi.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_3, NH_3~+, NH_3~-, NH_4~+ System[J].Journal of Liaoning Normal University(Natural Science Edition),2001,24(1):25-29. |
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| Authors: | XU Pei-jun ZHANG YAN-CHUN YU Shen-qi |
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| Abstract: | Systematic theoretical methods have been used to study the themochemistry characteristics of NH3, NH3+, NH3-, NH4+,such as dissociation energy(DE), electron affinity(EA), ionization energy(IE), proton affinity(PE),and atomization energy(AE). These methods are Gaussian-n methods:G1, G2, G2 (MP2), and CBS-n methods: CBS-4, CBS-q, CBS-Q, CBS-APNO. |
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| Keywords: | Gaussian-n CBS-n electron affinity ionization energy pronton affinity dissociation energy atomization energy |
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