Advances in Quantum Chemistry: Applications of Theoretical Methods to Atmospheric Science Volume 55

ISBN-13: 9780123743350 / Angielski / Twarda / 2008 / 484 str.

John R. Sabin; Erkki J. Brandas

Opis

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.

* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments

Spis treści

Applications of Theoretical Methods to Atmospheric Science
Matthew S. Johnson and Michael E. Goodsite

Mass-Independent Oxygen Isotope Fractionation in Selected Systems: Mechanistic Considerations
R. A. Marcus

An Important Well Studied Atmospheric Reaction, O(1D) + H2
João Brandão, Carolina M. A. Rio and Wenli Wang

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
Parisa A. Ariya, Henrik Skov, Mette M.-L. Grage and Michael Evan Goodsite

Photolysis of Long-lived Predissociative Molecules as a Source of Mass-independent Isotope Fractionation: The Example of SO2
James R. Lyons

A New Model of Low Resolution Absorption Cross Section
Remy Jost

Isotope Effects in Photodissociation: Chemical Reaction Dynamics and Implications for Atmospheres
Solvejg Jørgensen, Mette M.-L. Grage, Gunnar Nyman and Matthew S. Johnson

Atmospheric Photolysis of Sulfuric Acid Henrik G. Kjaergaard,
Joseph R. Lane, Anna L. Garden, Daniel P. Schofield, Timothy W. Robinson and Michael J. Mills

Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO2
Paul Marshall

Theoretical Investigation of Atmospheric Oxidation of Biogenic Hydrocarbons: A Critical Review
Jun Zhao and Renyi Zhang

Computational Study of the Reaction of n-Bromopropane with OH Radicals and Cl Atoms
Claudette M. Rosado-Reyes, Mónica Martínez-Avilés, and Joseph S. Francisco

Atmospheric Reactions of Oxygenated Volatile Organic Compounds + OH radicals: Role of Hydrogen-Bonded Intermediates and Transition States
Annia Galano and J. Raúl Alvarez-Idaboy

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

Tropospheric Chemistry of Aromatic Compounds Emitted from Anthropogenic Sources
Jean M Andino and Annik Vivier-Bunge


Elementary Processes in Atmospheric Chemistry: Quantum Studies of Intermolecular Dimer Formation and Intramolecular Dynamics
Glauciete S. Maciel, David Cappelletti, Gaia Grossi, Fernando Pirani and Vincenzo Aquilanti

The Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant Clusters using ab initio Molecular Dynamics in Conjunction with Quantum Wavepackets
Srinivasan S. Iyengar, Xiaohu Li and Isaiah Sumner

From Molecules to Droplets
Allan Gross, Ole John Nielsen and Kurt V. Mikkelsen

Theoretical Studies of the Dissociation of Sulfuric Acid and Nitric Acid at Model Aqueous Surfaces
Roberto Bianco, Shuzhi Wang and James T. Hynes

Investigating Aatmospheric Sulfuric Acid- water-ammonia Particle Formation using Quantum Chemistry
Theo Kurtén and Hanna Vehkamäki


The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing
Shawn M. Kathmann, Gregory K. Schenter and Bruce C. Garrett

Computational Quantum Chemistry: A New Approach to Atmospheric Nucleation
Alexey B. Nadykto, Anas Al Natsheh, Fangqun Yu, Kurt V. Mikkelsen and Jason Herb