Abstract
Nitric acid (NA) has previously been shown to affect atmospheric new particle formation; however, its role still remains highly uncertain. Through the employment of state-of-the-art quantum chemical methods, we study the (acid)(1-2)(base)(1-2) and (acid)(3)(base)(2 )clusters containing at least one nitric acid (NA) and sulfuric acid (SA) or methanesulfonic acid (MSA) with bases ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA), and ethylenediamine (EDA). The initial cluster configurations are generated using the ABCluster program. PM7 and omega B97X-D/6-31++G(d,p) calculations are used to reduce the number of relevant configurations. The thermochemical parameters are calculated at the omega B97X-D/6-31++G(d,p) level of theory with the quasi-harmonic approximation, and the final single point energies are calculated with high-level DLPNO-CCSD(T-0)/aug-cc-pVTZ calculations. The enhancing effect from the presence of nitric acid on cluster formation is studied using the calculated thermochemical data and cluster dynamics simulations. We find that when NA is in excess compared with the other acids, it has a substantial enhancing effect on the cluster formation potential.
| Original language | English |
|---|---|
| Journal | ACS Omega |
| Volume | 7 |
| Issue | 35 |
| Pages (from-to) | 31551–31560 |
| Number of pages | 10 |
| ISSN | 2470-1343 |
| DOIs | |
| Publication status | Published - Sept 2022 |
Keywords
- DENSITY-FUNCTIONAL THEORY
- SULFURIC-ACID
- METHANESULFONIC-ACID
- PARTICLE FORMATION
- GAS-PHASE
- NUCLEATING CLUSTERS
- MOLECULAR CLUSTERS
- OXALIC-ACID
- AB-INITIO
- AMMONIA