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Applications of Theoretical Methods to Atmospheric Science

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Presents surveys of developments in the field of Quantum Chemistry. This book uses electronic structure calculations 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. Content: Front cover; Applications of Theoretical Methods to Atmospheric Science; Copyright page; Contents; Contributors; Chapter 1. Applications of Theoretical Methods to Atmospheric Science; Chapter 2. Mass-Independent Oxygen Isotope Fractionation in Selected Systems. Mechanistic Considerations; Chapter 3. An Important Well Studied Atmospheric Reaction, O (1D)+H2; Chapter 4. Gaseous Elemental Mercury in the Ambient Atmosphere: Review of the Application of Theoretical Calculations and Experimental Studies for Determination of Reaction Coefficients and Mechanisms. Abstract: Presents surveys of developments in the field of Quantum Chemistry. This book uses electronic structure calculations 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

Author(s): Michael E. Goodsite and Matthew S. Johnson (Eds.)
Series: Advances in Quantum Chemistry 55
Publisher: Elsevier
Year: 2008

Language: English
Pages: 1-484
City: Burlington

Content:
Series Editors
Page ii

Volume Editors
Page iii

Copyright page
Page iv

Contents
Pages v-x

Contributors
Pages xi-xvi

Chapter 1 Applications of Theoretical Methods to Atmospheric Science Review Article
Pages 1-4
Matthew S. Johnson, Michael E. Goodsite

Chapter 2 Mass-Independent Oxygen Isotope Fractionation in Selected Systems. Mechanistic Considerations Review Article
Pages 5-19
R.A. Marcus

Chapter 3 An Important Well Studied Atmospheric Reaction, image Review Article
Pages 21-41
João Brandão, Carolina M.A. Rio, Wenli Wang

Chapter 4 Gaseous 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 Reactants Review Article
Pages 43-55
Parisa A. Ariya, Henrik Skov, Mette M.-L. Grage, Michael Evan Goodsite

Chapter 5 Photolysis of Long-Lived Predissociative Molecules as a Source of Mass-Independent Isotope Fractionation: The Example of SO2 Review Article
Pages 57-74
James R. Lyons

Chapter 6 A New Model of Low Resolution Absorption Cross Section Review Article
Pages 75-100
R. Jost

Chapter 7 Isotope Effects in Photodissociation: Chemical Reaction Dynamics and Implications for Atmospheres Review Article
Pages 101-135
Solvejg Jørgensen, Mette M.-L. Grage, Gunnar Nyman, Matthew S. Johnson

Chapter 8 Atmospheric Photolysis of Sulfuric Acid Review Article
Pages 137-158
Henrik G. Kjaergaard, Joseph R. Lane, Anna L. Garden, Daniel P. Schofield, Timothy W. Robinson, Michael J. Mills

Chapter 9 Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO2 Review Article
Pages 159-175
Paul Marshall

Chapter 10 Theoretical Investigation of Atmospheric Oxidation of Biogenic Hydrocarbons: A Critical Review Review Article
Pages 177-213
Jun Zhao, Renyi Zhang

Chapter 11 Computational Study of the Reaction of n-Bromopropane with OH Radicals and Cl Atoms Review Article
Pages 215-244
Claudette M. Rosado-Reyes, Mónica Martínez-Avilés, Joseph S. Francisco

Chapter 12 Atmospheric Reactions of Oxygenated Volatile Organic Compounds + OH Radicals: Role of Hydrogen-Bonded Intermediates and Transition States Review Article
Pages 245-274
Annia Galano, J. Raúl Alvarez-Idaboy

Chapter 13 Theoretical and Experimental Studies of the Gas-Phase Cl-Atom Initiated Reactions of Benzene and Toluene Review Article
Pages 275-295
A. Ryzhkov, P.A. Ariya, F. Raofie, H. Niki, G.W. Harris

Chapter 14 Tropospheric Chemistry of Aromatic Compounds Emitted from Anthropogenic Sources Review Article
Pages 297-310
Jean M. Andino, Annik Vivier-Bunge

Chapter 15 Elementary Processes in Atmospheric Chemistry: Quantum Studies of Intermolecular Dimer Formation and Intramolecular Dynamics Review Article
Pages 311-332
Glauciete S. Maciel, David Cappelletti, Gaia Grossi, Fernando Pirani, Vincenzo Aquilanti

Chapter 16 The Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant Clusters Using Ab Initio Molecular Dynamics in Conjunction with Quantum Wavepackets Review Article
Pages 333-353
Srinivasan S. Iyengar, Xiaohu Li, Isaiah Sumner

Chapter 17 From Molecules to Droplets Review Article
Pages 355-385
Allan Gross, Ole John Nielsen, Kurt V. Mikkelsen

Chapter 18 Theoretical Studies of the Dissociation of Sulfuric Acid and Nitric Acid at Model Aqueous Surfaces Review Article
Pages 387-405
Roberto Bianco, Shuzhi Wang, James T. Hynes

Chapter 19 Investigating Atmospheric Sulfuric Acid–Water–Ammonia Particle Formation Using Quantum Chemistry Review Article
Pages 407-427
Theo Kurtén, Hanna Vehkamäki

Chapter 20 The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing Review Article
Pages 429-447
Shawn M. Kathmann, Gregory K. Schenter, Bruce C. Garrett

Chapter 21 Computational Quantum Chemistry: A New Approach to Atmospheric Nucleation Review Article
Pages 449-478
Alexey B. Nadykto, Anas Al Natsheh, Fangqun Yu, Kurt V. Mikkelsen, Jason Herb

Subject Index
Pages 479-484