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Updated: Jun 12, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Computational study of isoprene hydroxyalkyl peroxy radical-water complexes (C5H8(OH)O2-H2O)
Jared Clark1, Seth T Call, Daniel E Austin
1Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, USA.
Abstract:
Herein we report an extensive ab initio study on the existence of eight beta-hydroxy isoprene peroxy radical-water complexes. Binding energies calculated at the MP2(full)/6-311++G(2d,2p)//CCSD(T)/6-311++G(d,p) level of theory range between 3.85 and 5.66 kcal mol(-1). The results of natural bond orbital calculations are presented to help rationalize complex formation. Atmospheric lifetimes, equilibrium constants, heats of formation, and the relative abundance of complexed to uncomplexed peroxy radicals are also reported and discussed.
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