Computational chemistry of cluster: Understanding the mechanism of atmospheric new particle formation at the molecular level

New particle formation (NPF), which exerts significant influence over human health and global climate, has been a hot topic and rapidly expands field of research in the environmental and atmospheric chemistry recent years. Generally, NPF contains two processes: formation of critical nucleus and further growth of the nucleus. However, due to the complexity of the atmospheric nucleation, which is a multicomponent process, formation of critical clusters as well as their growth is still connected to large uncertainties. Detection limits of instruments in measuring specific gaseous aerosol precursors and chemical compositions at the molecular level call for computational studies. Computational chemistry could effectively compensate the deficiency of laboratory experiments as well as observations and predict the nucleation mechanisms. We review the present theoretical literatures that discuss nucleation mechanism of atmospheric clusters. Focus of this review is on different nucleation systems involving sulfur-containing species, nitrogen-containing species and iodine-containing species. We hope this review will provide a deep insight for the molecular interaction of nucleation precursors and reveal nucleation mechanism at the molecular level.