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
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
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
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
John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.
Sabin's research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile's mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target's mean excitation energy. He has written some 250 articles in this and related fields.
Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.
Brandas, Erkki J.
Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD's from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology - from the microscopic realm to the cosmological rank.