화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.18, 8429-8437, 1999
Rearrangements and tunneling splittings of protonated water trimer
Stationary points and rearrangement mechanisms are characterized for protonated water trimer using a variety of basis sets and density functional theory to describe electron correlation. For the largest basis sets there are three distinct low-lying minima separated in energy by only a few wave numbers. Ten distinct transition states were found with barriers spanning nearly three orders of magnitude. Several of these mechanisms should produce observable tunneling splittings.