Quantum chemical studies of the double proton transfer in oxalic acid dimer

• Autorzy: Chojnacki, H.
• Języki publikacji: EN

Abstrakty

EN

The double proton transfer process has been studied for the oxalic acid dimer in the gaseous state and for crystalline form at the non-empirical level. The correlation energy corrections have been taken into account at the MP2 level as well as crystal field effects were considered. The results of our calculations enable a reasonable interpretation of low potential barriers, observed in NMR experimental studies of some molecular crystals involving carboxylic dimers. The possible mechanisms of the double proton transfer are considered.

Słowa kluczowe

EN

double proton transfer; oxalic acid; proton tunneling

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 2
• Strony: 421-425
• Opis fizyczny: Bibliogr. 18 poz., wykr.

Twórcy

autor

Chojnacki, H.

• Institute of Physical and Theoretical Chemistry I-30 Wrocław University of Technology Wyb. Wyspiańskiego 27 50-370 Wrocław Poland