Vibrational frequency shifts of diatomic
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Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq
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Article
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1994
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Elsevier Science
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English
β 558 KB
Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr