DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide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

DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide

Authors:	ZHANG Hui LU Jin-Feng ZHANG Shu-Fang TANG Ke ZHOU Zheng-Yua

Abstract:	Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP, B3LYP, B3P86) methods with 6-311 G(d, p) basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311 G(d, p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311 (d, p) basis set, respectively.

Keywords:	alaninamide onization potential electron affinity vertical ionization potentials Electron Affinity states methods level solutions basis gas phase density functional theory valence electron affinities Adiabatic vertical ionization potentials
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