We discuss electrospray ionization mass spectrometry measurements and quantum mechanical computations performed to investigate the formation of sea-salt methanesulfonate aerosols.  The mass spectrometry results show that a series of clusters are formed with the formula [CH3SO3-]n+1�[Na+]n, where n=1 � 4.  The n=1 cluster has the highest intensity, with a dissociation energy of 172.98 kcal�mol-1 calculated at the MP2/aug-cc-pVTZ level of theory.  Natural bond orbital analysis shows that the main interaction in these clusters is the formation of an ionic bond between sodium and oxygen, with an ionic bond order of 0.9288.  Other nonionic interactions also contribute to the stabilization of the complex, mainly between the oxygen lone pairs and the unfilled valence nonbonding orbital (n*) of sodium.

Computational and mass spectrometric study of methanesulfonate sea-salt aerosol formation

247th National Meeting (2014)

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