Ground and first excited states electrostatic molecular potentials of ketene and diazomethane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

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Ground and first excited states electrostatic molecular potentials of ketene and diazomethane

Authors:	Rosa Caballol Ramón Carbó Miguel Martín

Institution:	Sección de Química Cuántica, Departamento de Química Orgánica, Instituto Químico de Sarrid, Barcelona-17, Spain

Abstract:	INDO wavefunctions for ¹A₁, ¹A″ and ³A″ states of ketene and diazomethane, obtained with a RHF technique, after some geometry optimization for the excited states, are used to obtain electrostatic molecular potentials under ZDO assumptions. Ground-state results agree with the experimental behaviour and also with other theoretical calculations for both molecules.

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