Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate

被引：2

作者：

Cabral, BJC

Costa, ML

机构：

[1] Univ Lisbon, Ctr Fis Mat Condensada, P-1699 Lisbon, Portugal

[2] Univ Lisbon, Fac Ciencias, Dept Quim & Bioquim, P-1700 Lisbon, Portugal

[3] Univ Nova Lisboa, Fac Ciencias & Tecnol, Dept Fis, CeFITec, P-2825 Monte De Caparica, Portugal

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 469卷

关键词：

ethyl azidoacetate; ab initio calculations; density functional theory;

D O I：

10.1016/S0166-1280(98)00566-1

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：

Here we report ab initio and density functional results for molecular properties of ethyl azidoacetate (N3CH2COOC2H5) and for the corresponding singly ionized structure (N3CH2COOC2H5+). Ab initio ionization energies based on Koopmans' theorem are in excellent agreement with the experimental data from ultraviolet photoelectron spectroscopy. DFT adiabatic energy differences between neutral and ionized structures are very sensitive to electronic correlation effects and are not in very good agreement with experiment. The results for the structure and vibrational frequencies are compared with the experimental data of related molecular structures. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：55 / 61

页数：7

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