High-level ab initio calculation and assessment of the dissociation and ionization energies of NH2 and NH3 neutrals or cations

被引：13

作者：

Su, KH ^{[1
]}

Hu, XL ^{[1
]}

Li, XY ^{[1
]}

Wang, YB ^{[1
]}

Wen, ZY ^{[1
]}

机构：

[1] NORTHWEST UNIV,INST MODERN PHYS,XIAN 710069,PEOPLES R CHINA

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 258卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00677-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

QCISD(T) (full)/6-311++G(3df,3pd), QCISD(T)(full)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ calculations are performed for some NH2 and NH3 neutrals and cations. Based on the calculations we assess the dissociation and ionization energies of these molecules reported earlier and point out that the large deviation between the previous dissociation energy of H2N-H+ and ionization energy of NH2 with those in other reports could be caused by too high a detected value of the proton appearance potential AP(H+).

引用

页码：431 / 435

页数：5

共 21 条

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