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Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005348049> ?p ?o ?g. }

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• W2005348049 abstract "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 extrapolations. The vibrational frequencies are calculated by the Numerov—Cooley method. The direction of the frequency shift is found to be related to the orientation of the diatomic molecule with respect to the cation. The results are compared with experimental data on induced infrared bands of H2 and N2 adsorbed in NaA zeolite." @default.
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• W2005348049 date "1994-01-01" @default.
• W2005348049 modified "2023-10-14" @default.
• W2005348049 title "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" @default.
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• W2005348049 doi "https://doi.org/10.1016/0009-2614(93)e1434-i" @default.
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