Determination of the collision rate coefficient between charged iodic acid clusters and iodic acid using the appearance time method

References

• Ahonen, L., C. Li, J. Kubecka, S. Iyer, H. Vehkamaki, T. Petäjä, M. Kulmala, and C. J. Hogan. 2019. Ion mobility-mass spectrometry of iodine pentoxide-iodic acid hybrid cluster anions in dry and humidified atmosphere. J. Phys. Chem. Lett. 10 (8):1935–41. doi:https://doi.org/10.1021/acs.jpclett.9b00453.
   PubMed Web of Science ®Google Scholar
• Balaj, O. P., I. Balteanu, T. T. J. Roßteuscher, M. K. Beyer, and V. E. Bondybey. 2004a. Catalytic oxidation of CO with N2O on gas-phase platinum clusters. Angew. Chem. 116 (47):6681–4.
   Google Scholar
• Balaj, O. P., C.-K. Siu, I. Balteanu, M. K. Beyer, and V. E. Bondybey. 2004b. Reactions of hydrated electrons (H2O)n- with carbon dioxide and molecular oxygen: Hydration of the CO2- and O2- ions. Chemistry 10 (19):4822–30. doi:https://doi.org/10.1002/chem.200400416.
   PubMed Web of Science ®Google Scholar
• Chai, J.-D., and M. Head-Gordon. 2008. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys. Chem. Chem. Phys. 10 (44):6615–20. doi:https://doi.org/10.1039/b810189b.
   PubMed Web of Science ®Google Scholar
• Cuevas, C. A., N. Maffezzoli, J. P. Corella, A. Spolaor, P. Vallelonga, H. A. Kjaer, M. Simonsen, M. Winstrup, B. Vinther, C. Horvat, et al. 2018. Rapid increase in atmospheric iodine levels in the North Atlantic since the mid-20th century. Nat. Commun. 9 (1):1452. doi:https://doi.org/10.1038/s41467-018-03756-1.
   PubMed Web of Science ®Google Scholar
• Dunning, T. H., and P. J. Hay. 1977. Gaussian basis sets for molecular calculations. In Methods of electronic structure theory, ed. H. F. Schaefer, 1–27. Boston, MA: Springer US.
   Google Scholar
• Feller, D. 1996. The role of databases in support of computational chemistry calculations. J. Comput. Chem 17 (13):1571–86.
   Web of Science ®Google Scholar
• Friedlander, S. K. 2000. Smoke, dust, and haze: Fundamentals of aerosol dynamics. New York, NY: Oxford University Press.
   Google Scholar
• Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, et al. 2009. Gaussian 09, revision D.01. Wallingford CT: Gaussian, Inc.
   Google Scholar
• Froyd, K. D., and E. R. Lovejoy. 2003. Experimental thermodynamics of cluster ions composed of H2SO4 and H2O. 2. Measurements and ab initio structures of negative ions. J. Phys. Chem. A 107 (46):9812–24.
   Web of Science ®Google Scholar
• Fuentealba, P., H. Preuss, H. Stoll, and L. Von Szentpály. 1982. A proper account of core-polarization with pseudopotentials: Single valence-electron alkali compounds. Chem. Phys. Lett. 89 (5):418–22.
   Web of Science ®Google Scholar
• Gordon, H., J. Kirkby, U. Baltensperger, F. Bianchi, M. Breitenlechner, J. Curtius, A. Dias, J. Dommen, N. M. Donahue, E. M. Dunne, et al. 2017. Causes and importance of new particle formation in the present-day and preindustrial atmospheres. J. Geophys. Res. Atmos. 122 (16):8739–60.
   Web of Science ®Google Scholar
• Hu, S., and T. Su. 1986. Trajectory calculations of the effect of the induced dipole–induced dipole potential on ion–polar molecule collision rate constants. J. Chem. Phys. 85 (5):3127–8.
   Web of Science ®Google Scholar
• Iyer, S., F. Lopez-Hilfiker, B. H. Lee, J. A. Thornton, and T. Kurtén. 2016. Modeling the detection of organic and inorganic compounds using iodide-based chemical ionization. J. Phys. Chem. A 120 (4):576–87. doi:https://doi.org/10.1021/acs.jpca.5b09837.
   PubMed Web of Science ®Google Scholar
• Jokinen, T., M. Sipilä, H. Junninen, M. Ehn, G. Lönn, J. Hakala, T. Petäjä, R. L. Mauldin, M. Kulmala, and D. R. Worsnop. 2012. Atmospheric sulphuric acid and neutral cluster measurements using CI-APi-TOF. Atmos. Chem. Phys. 12 (9):4117–25. doi:https://doi.org/10.5194/acp-12-4117-2012.
   Web of Science ®Google Scholar
• Junninen, H., M. Ehn, T. Petäjä, L. Luosujärvi, T. Kotiaho, R. Kostiainen, U. Rohner, M. Gonin, K. Fuhrer, M. Kulmala, et al. 2010. A high-resolution mass spectrometer to measure atmospheric ion composition. Atmos. Meas. Tech. 3 (4):1039–53., doi:https://doi.org/10.5194/amt-3-1039-2010.
   Web of Science ®Google Scholar
• Kendall, R. A., T. H. Dunning, and R. J. Harrison. 1992. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96 (9):6796–806.
   Web of Science ®Google Scholar
• Kirkby, J., J. Curtius, J. Almeida, E. Dunne, J. Duplissy, S. Ehrhart, A. Franchin, S. Gagné, L. Ickes, A. Kürten, et al. 2011. Role of sulphuric acid, ammonia and galactic cosmic rays in atmospheric aerosol nucleation. Nature 476 (7361):429–33. doi:https://doi.org/10.1038/nature10343.
   PubMed Web of Science ®Google Scholar
• Kirkby, J., J. Duplissy, K. Sengupta, C. Frege, H. Gordon, C. Williamson, M. Heinritzi, M. Simon, C. Yan, J. Almeida, et al. 2016. Ion-induced nucleation of pure biogenic particles. Nature 533 (7604):521–6., J. doi:https://doi.org/10.1038/nature17953.
   PubMed Web of Science ®Google Scholar
• Kummerlöwe, G., and M. K. Beyer. 2005. Rate estimates for collisions of ionic clusters with neutral reactant molecules. Int. J. Mass Spectrom. 244 (1):84–90.
   Web of Science ®Google Scholar
• Kürten, A., L. Rondo, S. Ehrhart, and J. Curtius. 2012. Calibration of a chemical ionization mass spectrometer for the measurement of gaseous sulfuric acid. J. Phys. Chem. A 116 (24):6375–86. doi:https://doi.org/10.1021/jp212123n.
   PubMed Web of Science ®Google Scholar
• Lehtipalo, K., J. Leppä, J. Kontkanen, J. Kangasluoma, A. Franchin, D. Wimmer, S. Schobesberger, H. Junninen, T. Petäjä, and M. Sipilä. 2014. Methods for determining particle size distribution and growth rates between 1 and 3 nm using the Particle Size Magnifier. Boreal Environ. Res. 19 (suppl. B):215–36.
   Google Scholar
• Lehtipalo, K., L. Rondo, J. Kontkanen, S. Schobesberger, T. Jokinen, N. Sarnela, A. Kürten, S. Ehrhart, A. Franchin, T. Nieminen, et al. 2016. The effect of acid-base clustering and ions on the growth of atmospheric nano-particles. Nat. Commun. 7:11594. doi:https://doi.org/10.1038/ncomms11594.
   PubMed Web of Science ®Google Scholar
• Li, C., M. Lippe, J. Krohn, and R. Signorell. 2019. Extraction of monomer-cluster association rate constants from water nucleation data measured at extreme supersaturations. J. Chem. Phys. 151 (9):094305 doi:https://doi.org/10.1063/1.5118350.
   PubMed Web of Science ®Google Scholar
• Lushnikov, A. A., and M. Kulmala. 2005. A kinetic theory of particle charging in the free-molecule regime. J. Aerosol Sci. 36 (9):1069–88.
   Web of Science ®Google Scholar
• Mackay, G. I., L. D. Betowski, J. D. Payzant, H. I. Schiff, and D. K. Bohme. 1976. Rate constants at 297 degree K for proton-transfer reactions with hydrocyanic acid and acetonitrile. Comparisons with classical theories and exothermicity. J. Phys. Chem. 80 (26):2919–22. doi:https://doi.org/10.1021/j100567a019.
   Web of Science ®Google Scholar
• MATLAB. (2017). version 9.2.0 (R2017a). Natick, Massachusetts: The MathWorks Inc.
   Google Scholar
• O’Dowd, C. D., J. L. Jimenez, R. Bahreini, R. C. Flagan, J. H. Seinfeld, K. Hämeri, L. Pirjola, M. Kulmala, S. G. Jennings, and T. Hoffmann. 2002. Marine aerosol formation from biogenic iodine emissions. Nature 417:632–6.
   PubMed Web of Science ®Google Scholar
• Saiz-Lopez, A., J. M. C. Plane, A. R. Baker, L. J. Carpenter, R. von Glasow, J. C. Gómez Martín, G. McFiggans, and R. W. Saunders. 2012. Atmospheric chemistry of iodine. Chem. Rev. 112 (3):1773–804. doi:https://doi.org/10.1021/cr200029u.
   PubMed Web of Science ®Google Scholar
• Sakimoto, K. 1985. On the capture rate constant of collisions between ions and symmetric-top molecules. Chem. Phys. Lett. 116 (1):86–8.
   Web of Science ®Google Scholar
• Sceats, M. G. 1989. Brownian coagulation in aerosols—the role of long range forces. J. Colloid Interface Sci. 129 (1):105–12.
   Web of Science ®Google Scholar
• Sipilä, M., N. Sarnela, T. Jokinen, H. Henschel, H. Junninen, J. Kontkanen, S. Richters, J. Kangasluoma, A. Franchin, O. Peräkylä, et al. 2016. Molecular-scale evidence of aerosol particle formation via sequential addition of HIO3. Nature 537 (7621):532–4. doi:https://doi.org/10.1038/nature19314.
   PubMed Web of Science ®Google Scholar
• Su, T. 1988. Trajectory calculations of ion–polar molecule capture rate constants at low temperatures. The Journal of Chemical Physics 88 (6):4102–3.
   Web of Science ®Google Scholar
• Su, T., and M. T. Bowers. 1973a. Theory of ion‐polar molecule collisions. Comparison with experimental charge transfer reactions of rare gas ions to geometric isomers of difluorobenzene and dichloroethylene. J. Chem. Phys. 58 (7):3027–37.
   Web of Science ®Google Scholar
• Su, T., and M. T. Bowers. 1973b. Ion-Polar molecule collisions: the effect of ion size on ion-polar molecule rate constants; the parameterization of the average-dipole-orientation theory. Int. J. Mass Spectrom. Ion Phys. 12 (4):347–56.
   Google Scholar
• Su, T., and W. J. Chesnavich. 1982. Parametrization of the ion–polar molecule collision rate constant by trajectory calculations. J. Chem. Phys. 76 (10):5183–5.
   Web of Science ®Google Scholar
• Troe, J. 1987. Statistical adiabatic channel model for ion–molecule capture processes. J. Chem. Phys. 87 (5):2773–80.
   Web of Science ®Google Scholar
• Vanommeslaeghe, K., E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, et al. 2010. CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. J. Comput. Chem. 31 (4):671–90. doi:https://doi.org/10.1002/jcc.21367.
   PubMed Web of Science ®Google Scholar
• Viggiano, A. A., R. A. Morris, F. Dale, J. F. Paulson, K. Giles, D. Smith, and T. Su. 1990. Kinetic energy, temperature, and derived rotational temperature dependences for the reactions of Kr+(2P3/2) and Ar+ with HCl. J. Chem. Phys. 93 (2):1149–57.
   Web of Science ®Google Scholar
• Viggiano, A. A., R. A. Morris, J. M. Van Doren, and J. F. Paulson. 1992. The effect of low frequency vibrations in CH4 on the rate constant for the reaction of O2+ (X 2Πg, v = 0) with CH4. J. Chem. Phys. 96 (1):275–84.
   Web of Science ®Google Scholar
• Viggiano, A. A., R. A. Perry, D. L. Albritton, E. E. Ferguson, and F. C. Fehsenfeld. 1982. Stratospheric negative-ion reaction rates with H2SO4. J. Geophys. Res. 87 (C9):7340. doi:https://doi.org/10.1029/JC087iC09p07340.
   Web of Science ®Google Scholar
• Zhang, J., and M. Dolg. 2015. ABCluster: the artificial bee colony algorithm for cluster global optimization. Phys. Chem. Chem. Phys. 17 (37):24173–81. doi:https://doi.org/10.1039/c5cp04060d.
   PubMed Web of Science ®Google Scholar
• Zhang, J., and M. Dolg. 2016. Global optimization of clusters of rigid molecules using the artificial bee colony algorithm. Phys. Chem. Chem. Phys. 18 (4):3003–10. doi:https://doi.org/10.1039/c5cp06313b.
   PubMed Web of Science ®Google Scholar