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Journal Articles Catalysis Today Year : 2011

The synergistic power of theory and experiment in the field of catalysis

Frederik Tielens
Monica Calatayud

Abstract

Potential energy curves, equilibrium interatomic distances, term energies and harmonic vibration frequencies for the 16 lowest states of neutral carbon monoxide and the six lowest states of singly ionized carbon monoxide are calculated by density functional theory (DFT) and linear-response time-dependent density functional (LR-TDDFT) theory. The results are compared with experimental data. The two theories, DFT and LR-TDDFT, are described briefly.

Domains

Catalysis

Dates and versions

hal-00669713 , version 1 (13-02-2012)

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Frederik Tielens, Monica Calatayud. The synergistic power of theory and experiment in the field of catalysis. Catalysis Today, 2011, 177, pp.1-2. ⟨10.1016/j.cattod.2011.08.026⟩. ⟨hal-00669713⟩
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