화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.22, 10085-10092, 2003
A quantum mechanical/molecular mechanical approach to the investigation of particle-molecule interactions
A quantum mechanical/molecular mechanical aerosol model is developed to describe the interaction between gas phase molecules and atmospheric particles. The model enables the calculation of interaction energies and time-dependent properties. We use the model to investigate how a succinic acid molecule interacts with an aqueous particle. We show how the interaction energies and linear response properties (excitation energies, transition moments, and polarizabilities) depend on the distance between aerosol particle and molecule and on their relative orientation. The results are compared with those obtained previously using a dielectric continuum model [Sloth et al., J. Phys. Chem. (submitted)]. (C) 2003 American Institute of Physics.