Collisional stabilization of ion-molecule association complexes in He, H2, or N2 buffer gases

International Journal of Mass Spectrometry - Tập 460 - Trang 116494 - 2021
Dominique M. Maffucci1,2, Hua Guo1, Nicholas S. Shuman3, Shaun G. Ard3, Albert A. Viggiano3, Juergen Troe4,5
1Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, United States
2NRC Postdoc at Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, New Mexico, 87117, United States
3Air Force Research Laboratory, Space Vehicles Directorate, Kirtland AFB, NM, 87117, United States
4Max-Planck-Institut für Biophysikalische Chemie, Am Fassberg 11, D-37077 Göttingen, Germany
5Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse6, D-37077, Göttingen, Germany

Tài liệu tham khảo

Troe, 1978, Atom and radical recombination reactions, Ann. Rev. Phys. Chem., 29, 223, 10.1146/annurev.pc.29.100178.001255 Baer, 1996 Su, 1982, Parametrization of the ion-polar molecule rate constants by trajectory calculations, J. Chem. Phys., 76, 5183, 10.1063/1.442828 Troe, 1977, Theory of thermal unimolecular reactions at low pressures. I. Solutions of the master equation, J. Chem. Phys., 66, 4745, 10.1063/1.433837 Fernandez, 2004, Collisional stabilization and thermal dissociation of highly vibrationally excited C9H12+ ions from the reaction O2+ + C9H12 →O2 + C9H12+, J. Phys. Chem. A, 108, 9652, 10.1021/jp048132s Kim, 2019, Chemical dynamics simulations of energy transfer: propylbenzene cation and N2 collisions, J. Phys. Chem. A, 123, 2301, 10.1021/acs.jpca.9b00111 Hase, 2005 Troe, 1979, Predictive possibilities of unimolecular rate theory, J. Phys. Chem., 83, 114, 10.1021/j100464a019 Viggiano, 1984, Three-body ion – molecule association rate coefficients as a function of temperature and cluster size: NO3-(HNO3)n + HCl + M →NO3-(HNO3)n(HCl) + M, J. Chem. Phys., 81, 2639, 10.1063/1.447972 Viggiano, 1985, Measurements of some stratospheric ion – molecule association rates: implications for ion chemistry and derived HNO3 concentrations in the stratosphere, J. Geophys. Res., 90, 7977, 10.1029/JD090iD05p07977 Lovejoy, 2000, Temperature dependence of cluster ion decomposition in a quadrupole ion trap, J. Phys. Chem. A, 104, 10280, 10.1021/jp001216q Curtius, 2001, Cluster ion decomposition (I): experimental kinetics study and ab initio calculations for HSO4-(H2SO4)x(HNO3)y, J. Phys. Chem. A, 105, 10867, 10.1021/jp0124950 Frisch, 2016 Becke, 1993, Becke’s three parameter hybrid method using the LYP correlation functional, J. Chem. Phys., 98, 5648, 10.1063/1.464913 Lee, 1988, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785 Stephens, 1994, Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional Force fields, J. Phys. Chem., 98, 11623, 10.1021/j100096a001 Zhao, 2008, Theor. Chem. Acc., 120, 215, 10.1007/s00214-007-0310-x Chai, 2008, Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections, Phys. Chem. Chem. Phys., 10, 6615, 10.1039/b810189b Adamo, 1999, Toward reliable density functional methods without adjustable parameters: the PBE0 model, J. Chem. Phys., 110, 6158, 10.1063/1.478522 Sure, 2016, Small atomic orbital basis set first-principles quantum chemical methods for large molecular and periodic systems: a critical analysis of error sources, Chemistry Open, 5, 94 Gálvez, 2006, Theoretical study of stratospheric relevant Anions:  Nitrate−Nitric acid complexes, J. Phys. Chem. A, 110, 3750, 10.1021/jp055935m Davidson, 1977, The heats of formation of NO3- and NO3- association complexes with HNO3 and HBr, Int. J. Chem. Kinet., 9, 17, 10.1002/kin.550090104 T. Shimanouchi, Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39. Huber, 1979 Viggiano, 1992, Gas-phase reactions of weak bronsted bases I-, PO3-, HSO4-, FSO3-, and CF3SO3- with strong bronsted acids H2SO4, FSO3H, and CF3SO3H - a quantitative study, J. Am. Chem. Soc., 114, 4299, 10.1021/ja00037a039 Given, 1999, Matrix isolation mid- and far-infrared spectra of sulfuric acid and deuterated sulfuric acid vapors, J. Mol. Struct., 509, 35, 10.1016/S0022-2860(99)00209-4 Maergoiz, 1996, Classical trajectory and Adiabatic Channel study of the T.ransition from adiabatic to sudden capture dynamics. II. Ion-quadrupole capture, J. Chem. Phys., 105, 6270, 10.1063/1.472468 Troe, 1983, Theory of thermal unimolecular reactions in the falloff range. I. Strong collision rate constants, Ber. Bunsenges. Phys. Chem., 87, 161, 10.1002/bbpc.19830870217 Troe, 2014, Representation of “broad” falloff curves for dissociation and recombination reactions, Z. Phys. Chem., 228, 1