Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime

Authors:	J.P. Dognon C. Pouchan A. Dargelos J.P. Flament

Affiliation:	ERA 895, Laboratoire de Chimie Structurale. Université de Pau et des Pays de l''Adour, 64000 Pau, France;Laboratoire de Snthèse Organique, Groupe de Chimie Théorique, Ecole Polytechnique, 91128 Palaiseaut, France

Abstract:	The photoelectron spectrum of formaldoximie, CH₂NOH, has been re-investigated with higher resolution and interpreted by, means of ab initio SCF Cl calculations. Calculations have confirmed that the states increase in energy as π₁ < n₁ < π₂ < n₂ and have shown the existence of a shake-up peak at ≈15 eV. The calculation of Franck-Condon factors allowed the interpretation of the observed vibrational structure.

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