ABSTRACT
C2H5OH and dimethyl ether CH3OCH3, are an example of the many di erent local minima present on a PES for a speci c chemical composition. Organic chemists are able to isolate and characterize the two isomers separately because of the large energy barrier on the PES that causes the kinetics of their interconversion to be slow. Similarly, a molecule, such as n-propanol, CH3CH2CH2OH, does not spontaneously convert to an ether because of the large energy barrier separating the two isomers. However, the di erent conformers formed as a result of rotations about the di erent C-C bonds in n-propanol produce a region in the PES consisting of several local minima similar in energy but with only small energy barriers separating the di erent minima. ese low-energy barriers enable the di erent n-propanol conformers to establish a thermodynamic equilibrium where the structures are populated according to a Boltzmann distribution. e topology of how the local minima are distributed on a PES will in uence the theoretical method used to predict the stable structure for a nanocluster.
