VerticalNews Chemicals & Chemistry
Welcome to VerticalNews!
RECEIVE OUR FREE NEWSLETTERON CHEMICALS & CHEMISTRY
Studies from Chulalongkorn University update current data on quantum chemistry
March 26th, 2010
According to recent research published in the International Journal of Quantum Chemistry, "The structure optimization of the monomeric isomers of the nitrous acid HONO, their cyclic dimers (HONO)(2), and transition states of their transformations has been carried out using the density functional theory calculations at the B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVQZ levels of theory. Three monomeric isomers (c, t, and z isomers) and six dimeric isomers (cc, ct, cz, tt, zz, and tz isomers) were found."
"Dissociation of the most stable of the HONO isomer (t isomer) was investigated and its rate constant was obtained at the UB3LYP/aug-cc-pVQZ level. Energetics,...
Click here for more articles from Quantum Chemistry
Source: VerticalNews Chemicals & Chemistry (2010-03-26)