An ab initio study of the ionization potential of hydrazine

被引：8

作者：

Rocha, Roberta J. ^{[1
]}

Pelegrini, Marina ^{[1
]}

Roberto-Neto, Orlando ^{[2
]}

Machado, Francisco B. C. ^{[1
]}

机构：

[1] Comando Geral Tecnol Aeroespacial, Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Paulo, Brazil

[2] Comando Geral Tecnol Aeroespacial, Inst Estudos Avancados, Div Aerotermodinamica & Hiperson, BR-12228840 Sao Paulo, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 849卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

ionization potential; hydrazine; ab initio; geometries;

D O I：

10.1016/j.theochem.2007.10.005

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：

Equilibrium geometries, harmonic vibrational frequencies of the C-2h and D-2h conformers of the hydrazine ion (N2H4+) were calculated with the CCSD(T) method, in combination with the correlation consistent basis sets of Dunning. Valence and all electron correlation calculations were also carried out using the correlation consistent core and valence polarization triple-zeta basis set (cc-pCVTZ). The adiabatic ionization potential of hydrazine were also calculated using CCSD(T) and CASSCF/NlRCI with the CBS extrapolation with the best results respectively equal to 8.07 and 7.81 eV, which are closer to experimental data, equal to 8.1 +/- 0.15 eV. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：98 / 102

页数：5

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