Contribution of methyl hydroperoxide to sulfuric acid-based new particle formation in the atmosphere

Abstract Methyl hydroperoxide (MHP) is one of the major organic peroxides in the atmosphere. We investigated the contribution of MHP in new particle formation with sulfuric acid (SA) at the M06-2X/6-311++G(3df,3pd) level. The results demonstrate that SO-H···O(H) and O-H···O(H) are much stronger than C-H···O and the increasing number of hydrogen bonds strengthens SO3-H2···O2(H) (commonly existed in all heteropolymers) with the exception of (MHP)2(SA)1. Additionally, MHP interacts weakly with SA. Other stabilizing species such as ammonia are required for MHP-containing clusters to grow further into large clusters.