Theoretical study of the molecular properties of methyl azidoformate and ethyl azidoformate
作者： J.P Santos , M.L Costa , F Parente
DOI: 10.1016/S0166-1280(03)00603-1
关键词: Ab initio quantum chemistry methods 、 Ab initio 、 Ionization energy 、 Molecule 、 Computational chemistry 、 Chemistry 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract Ab initio calculations have been performed to study the methyl azidoformate (N 3 COOCH ) and ethyl 2 CH ). Several molecular properties, such as conformational equilibrium, optimal geometry, vibrational frequencies, computed for these molecules. Ionization energies based on Koopman's theorem were also computed.
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