Ethyne adsorbed on CuNaY zeolite: FTIR spectra and quantum chemical calculations

Article Abstract:

An investigation was carried out on the interaction of ethyne with vacuum-dehydrated CuNaY zeolite by means of Fourier transform infrared spectroscopy (FTIR) and cluster model density functional theory calculations. The investigation revealed that apart from the overestimated delta v(sub 1) values, the vibrational frequency shifts calculated for both adsorption complexes are in excellent agreement with the experimental ones.

Quantum chemistry, Fourier transform infrared spectroscopy, Acetylene, Properties

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Hierarchical modeling N2 adsorption on the surface of and within a C60 crystal: From quantum mechanics to molecular simulation

Article Abstract:

The adsorption of N2 on the surface of and within a C60 face-centered cubic crystal is studied using a hierarchical approach. For N2 adsorption on the C60 crystal surface, the ab initio potential results in slightly greater adsorption than the Steele potential, and both are in fairly good agreement with experimental results.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Nitrogen Compounds, Carbon compounds, Chemical properties

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