Ionization of small atmospheric acid-base clusters and its prospective role in seeding the growth of aqueous clusters

被引:0
作者
Chan, Bun [1 ]
机构
[1] Nagasaki Univ, Grad Sch Engn, Bunkyo 1-14, Nagasaki 8528521, Japan
基金
日本学术振兴会;
关键词
DENSITY-FUNCTIONAL THEORY; FREQUENCY SCALE FACTORS; SULFURIC-ACID; AB-INITIO; ORGANIC-COMPOUNDS; BINDING-ENERGIES; TRACE GASES; BASIS-SETS; NUCLEATION; AMMONIA;
D O I
10.1016/j.ijms.2024.117285
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
In the present study, we have examined the ionization of a set of small atmospheric acid-base clusters. The calculated ionization energy (IE) ranges from similar to 660 kJ mol(-1) to similar to 1120 kJ mol(-1), with clusters consisting of just the bases yielding the smallest IEs, while those of the acids yield the largest. For neutral clusters that form most readily, the IEs range from similar to 790 kJ mol(-1) to similar to 880 kJ mol(-1). These values are generally smaller than those of other chemicals with significant atmospheric presence. Thus, the radical cations of the acid-base clusters are not likely to ionize other atmospheric species. Charged atmospheric species have been hypothesized to facilitate the growth of large clusters. We have carried out a case study of the sequential hydration of an acid-base cluster and compared our results with previous studies of forming pure water clusters. The neutral acid-base cluster binds water more strongly than pure water clusters. Further strengthening of the binding can be seen for the radical cationic acid-base cluster. The resulting acid-base-water clusters may further represent a source of H3O+, which may proceed to facilitate cloud formation.
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页数:8
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