The conformers of hydroxyacetaldehyde

Abstract

Both two and eighteen dimensional quantum diffusion Monte Carlo (DMC) calculations were used to study the isomers of hydroxyacetaldehyde. A total of four unique minima, and the transition states connecting them, were located. Both two and eighteen dimensional potential energy surfaces were generated and used in the DMC runs. The rotational constants for the global minimum were predicted for all experimentally identified isotopomers and an approximate equilibrium structure obtained by combining our theoretical results with the experimentally observed rotational constants. The results obtained for the remaining isomers indicate that not all of them can be isolated in the gas phase. © 2007 American Chemical Society.