Vibrational properties of CN− adsorbed on platinum and silver: ab initio MCSCF calculations compared with SFG experiments

Vibrational frequency shifts of diatomic

Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

✍ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 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