Advances in Quantum Chemistry

Advances in Quantum Chemistry, 1st Edition

Applications of Theoretical Methods to Atmospheric Science

Advances in Quantum Chemistry, 1st Edition,John Sabin,Erkki Brandas,ISBN9780123743350

Advances in Quantum Chemistry

Sabin   &   Brandas   

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Key Features

* 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


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.


Quantum chemists, physical chemists, physicists

John Sabin

I was born in Springfield, Mass, and Educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, I was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston. For the past four decades, I have worked in the Quantum Theory Project, Department of Physics, at the University of Florida. My interests have always been in the theory of molecular electronic structure. More recently, I have been working on the interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

View additional works by John R. Sabin

Erkki Brandas

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.

Affiliations and Expertise

Uppsala University, Sweden

View additional works by Erkki J. Brandas

Advances in Quantum Chemistry, 1st Edition

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
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