Computation of large systems with an economic basis set : A density functional study on proton-bound carboxylic acid clusters

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)213-219
Journal / PublicationChemical Physics Letters
Volume319
Issue number3-4
Publication statusPublished - 17 Mar 2000

Abstract

We show that first-principle calculations with an economic basis set can predict reliable geometric structures and accurate vibrational frequencies for small proton-bound carboxylic acid clusters. This leads to the potential of using limited computational resources to study large molecular systems. Further applications using density functional (DFT) theory on a series of proton-bound formic and acetic acid clusters have found reasonable evaporation energies in comparison with experiments. Our DFT calculations have exactly reproduced the changeover from monomer loss to dimer loss at n=6 found in an experiment for proton-bound formic acid clusters.

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