Advances in Quantum Chemistry

Applications of Theoretical Methods to Atmospheric Science

Edited by

  • Michael Goodsite, Department of Physics and Chemistry, University of Southern Denmark, Odense
  • Matthew Johnson, Copenhagen Center for Atmospheric Research, Department of Chemistry, University of Copenhagen, Denmark

Edited by

  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA
  • Erkki Brandas, Uppsala University, Sweden

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.Theoretical methods have dramatically extended the reach and grasp of atmospheric scientists. This edition of Advances in Quantum Chemistry collects a broad range of articles that provide reports from the leading edge of this interaction. The chemical systems span the range from atoms to clusters to droplets. Electronic structure calculations are used to uncover the details of the breakdown and removal of emissions from the atmosphere and the simultaneous development of air pollution including ozone and particles. The anomalous enrichment of heavy isotopes in atmospheric ozone is discussed using RRKM theory, and a number of techniques are presented for calculating the effect of isotopic substitution on the absorption spectra of atmospheric molecules.
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Quantum chemists, physical chemists, physicists


Book information

  • Published: May 2008
  • ISBN: 978-0-12-374335-0

Table of Contents

Applications of Theoretical Methods to Atmospheric ScienceMatthew S. Johnson and Michael E. GoodsiteMass-Independent Oxygen Isotope Fractionation in Selected Systems: Mechanistic Considerations R. A. MarcusAn Important Well Studied Atmospheric Reaction, O(1D) + H2João Brandão, Carolina M. A. Rio and Wenli WangGaseous Elemental Mercury in the Ambient Atmosphere: Review of the Application of Theoretical Calculations and Experimental Studies for Determination of Reaction Coefficients and Mechanisms with Halogens and other ReactantsParisa A. Ariya, Henrik Skov, Mette M.-L. Grage and Michael Evan GoodsitePhotolysis of Long-lived Predissociative Molecules as a Source of Mass-independent Isotope Fractionation: The Example of SO2James R. LyonsA New Model of Low Resolution Absorption Cross SectionRemy JostIsotope Effects in Photodissociation: Chemical Reaction Dynamics and Implications for AtmospheresSolvejg Jørgensen, Mette M.-L. Grage, Gunnar Nyman and Matthew S. JohnsonAtmospheric Photolysis of Sulfuric Acid Henrik G. Kjaergaard,Joseph R. Lane, Anna L. Garden, Daniel P. Schofield, Timothy W. Robinson and Michael J. MillsComputational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO2 Paul Marshall Theoretical Investigation of Atmospheric Oxidation of Biogenic Hydrocarbons: A Critical ReviewJun Zhao and Renyi ZhangComputational Study of the Reaction of n-Bromopropane with OH Radicals and Cl AtomsClaudette M. Rosado-Reyes, Mónica Martínez-Avilés, and Joseph S. FranciscoAtmospheric Reactions of Oxygenated Volatile Organic Compounds + OH radicals: Role of Hydrogen-Bonded Intermediates and Transition StatesAnnia Galano and J. Raúl Alvarez-IdaboyTheoretical and Experimental Studies of the Gas-Phase Cl-Atom Initiated Reactions of Benzene and TolueneA. Ryzhkov, P.A. Ariya, F. Raofie, H. Niki, and G.W. HarrisTropospheric Chemistry of Aromatic Compounds Emitted from Anthropogenic SourcesJean M Andino and Annik Vivier-BungeElementary Processes in Atmospheric Chemistry: Quantum Studies of Intermolecular Dimer Formation and Intramolecular DynamicsGlauciete S. Maciel, David Cappelletti, Gaia Grossi, Fernando Pirani and Vincenzo AquilantiThe Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant Clusters using ab initio Molecular Dynamics in Conjunction with Quantum WavepacketsSrinivasan S. Iyengar, Xiaohu Li and Isaiah SumnerFrom Molecules to DropletsAllan Gross, Ole John Nielsen and Kurt V. MikkelsenTheoretical Studies of the Dissociation of Sulfuric Acid and Nitric Acid at Model Aqueous SurfacesRoberto Bianco, Shuzhi Wang and James T. HynesInvestigating Aatmospheric Sulfuric Acid- water-ammonia Particle Formation using Quantum ChemistryTheo Kurtén and Hanna VehkamäkiThe Impact of Molecular Interactions on Atmospheric Aerosol Radiative ForcingShawn M. Kathmann, Gregory K. Schenter and Bruce C. GarrettComputational Quantum Chemistry: A New Approach to Atmospheric NucleationAlexey B. Nadykto, Anas Al Natsheh, Fangqun Yu, Kurt V. Mikkelsen and Jason Herb