Ab initio study of formic acid monomer, dimer and trimer

• Autorzy: Ziemczonek L , Wroblewski T , Karwasz G P
• Języki publikacji: EN

Abstrakty

EN

Configurations of the formic acid monomer, dimer and trimer are presented. The total energies for these structures have been calculated while the negatively charged clusters were considered and the possible pathways of interaction of low energy electrons with monomers and clusters were discussed. Calculations have been executed using 6–311G** and 6–311++G** basis sets. The electron affinities of monomer and clusters are presented. Influence of choice of the molecular basis set is also discussed. Only such systematic studies allow to explain values observed experimentally, for example, in electron attachment experiments on formic acid (Martin I. et al., Phys. Chem. Chem. Phys. 7(10), 2005, p. 2212).

Słowa kluczowe

EN

formic acid; clusters; electron affinity

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Optica Applicata
• Rocznik: 2006
• Tom: Vol. 36, nr 4
• Strony: s. 587--591
• Opis fizyczny: Bibliogr. 3 poz., rys., tab.

Twórcy

autor

Ziemczonek L

• Institute of Physics, Pedagogical University of Słupsk, Arciszewskiego 22 B, 76-200 Słupsk, Poland

autor

Wroblewski T

• Institute of Physics, Pedagogical University of Słupsk, Arciszewskiego 22 B, 76-200 Słupsk, Poland

autor

Karwasz G P

• Institute of Physics, Pedagogical University of Słupsk, Arciszewskiego 22 B, 76-200 Słupsk, Poland
• Institut für Chemie – Physikalische und Theoretische Chemie, Freie Universität Berlin, 14195 Berlin, Germany

Bibliografia

• [1] BACHORZ R.A., HARAŃCZYK M., DĄBKOWSKA I., RAK J., GUTOWSKI M., Anion of the formic acid dimer as a model for intermolecular proton transfer induced by a Π∗ excess electron, Journal of Chemical Physics 122, 2005, p. 204304.
• [2] GIANTURCO F.A., LUCCHESE R.R., LANGER J., MARTIN I., STANO M., KARWASZ G., ILLENBERGER E., Modelling electron-induced processes in “condensed” formic acid. Resonant states of at low energies, The European Physical Journal D 35, 2005, pp. 417–28.
• [3] MARTIN I., SKALICKY T., LANGER J., ABDOUL-CARIME H., KARWASZ G., ILLENBERGER E., STANO M., MATEJCIK S., Low energy electron driven reactions in single formic acid molecules (HCOOH) and their homogeneous clusters, Physical Chemistry Chemical Physics 7(10), 2005, pp. 2212–6.