Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418944 | Journal of Molecular Structure: THEOCHEM | 2007 | 5 Pages |
Abstract
Density-functional calculations of the phosphonic-acid molecule have been performed. We are presenting the bonding information and compare different exchange-correlation functionals, that have been used. Moreover, the proton affinity of phosphonic-acid has been computed. Finally, we have investigated the proton transfer in a protonated dimer. The activation energy of this process is strongly depending on the intermolecular distance of the participating phosphonic-acid molecules.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jan-Ole Joswig, Sandrine Hazebroucq, Gotthard Seifert,