Journal of Physical Chemistry A, Vol.114, No.12, 4427-4436, 2010
Theoretical Study of the Lactic Acid-Water System: Importance of Two-and Three-Body Interactions
Optimal structures, interaction energies, harmonic and anharmonic vibrational frequencies, and NMR chemical shifts of the dimers LA center dot center dot center dot H2O and trimers LA center dot center dot center dot(H2O)(2) (where LA is lactic acid) have been determined from the second-order Moller-Plesset perturbation theory and B3LYP with the aug-cc-pVDZ calculations. The nature of the pairwise and nonadditive three-body interactions was investigated by the SAPT method. As revealed by SAPT analysis, the main two-body binding contributions in the LA center dot center dot center dot H2O dimers and LA center dot center dot center dot(H2O)(2) trimers result from a delicate balance of the attractive and repulsive terms. The three-body nonadditivity For LA center dot center dot center dot(H2O)(2) is stabilizing and dominated by the exchange and induction effects but small.