Interaction energies between aerosol precursors formed in the photo-oxidation of α-pinene

Abstract

A possible first step in the formation of biogenic secondary organic aerosols involving products from the reaction of α -pinene with ozone is studied on a microscopic level. Recent research indicates that dicarboxylic acids are involved in aerosol formation in forest atmospheres but the actual mechanism is not known. It has been suggested that stable dimers between dicarboxylic acids are important for the initial formation of the aerosols. Using modern computational methods we have performed an investigation of the structures and interaction energies of a series of dimers formed by the cis-forms of pinic and norpinic acid. Interaction energies (PW91) for the most stable dimers were in the range −104.0 to −88.4 kJ mol⁻¹.

Notes

e-mail: [email protected]

e-mail: [email protected] (MS)

e-mail: [email protected] (MS)

Additional information

Notes on contributors

Kurt V. Mikkelsen *

e-mail: [email protected] e-mail: [email protected] (MS)