Elsevier S & T

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

Sabin, John R.; Brandas, Erkki J.

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Table of contents
  • Contentsv
  • Contributorsxi
  • Chapter 1. Applications of Theoretical Methods to Atmospheric Science1
  • Acknowledgements3
  • References4
  • Chapter 2. Mass-Independent Oxygen Isotope Fractionation in Selected Systems. Mechanistic Considerat5
  • 1. Introduction6
  • 2. The MIF in Ozone Formation10
  • 3. Quantum Dynamical Computations12
  • 4. Individually Studied Ratios of Isotopomeric Reaction Rate Constants13
  • 5. Rate Constant Ratios and Enrichments for Other Reactions15
  • 6. Oxygen Isotopic Fractionation for CO + OH -> CO2 + H16
  • Acknowledgements18
  • References18
  • Chapter 3. An Important Well Studied Atmospheric Reaction, O (1D)+H221
  • 1. Introduction22
  • 2. Characterization of the O (1D) + H2 Reaction23
  • 3. Potential Energy Surfaces25
  • 4. Dynamical Studies26
  • 5. Results and Comparison with Experiment28
  • 6. Final Remarks and Conclusions39
  • Acknowledgements39
  • References39
  • Chapter 4. Gaseous Elemental Mercury in the Ambient Atmosphere: Review of the Application of Theoret43
  • 1. Introduction44
  • 2. Kinetic and Product Experiments45
  • 3. Theoretical Evaluation of Kinetic Data50
  • 4. Perspectives53
  • Acknowledgements53
  • References54
  • Chapter 5. Photolysis of Long-Lived Predissociative Molecules as a Source of Mass-Independent Isotop57
  • 1. Introduction58
  • 2. Absorption Spectra for SO2 Isotopologues59
  • 3. Photolysis of SO2 Isotopologues in a Low O2 Atmosphere64
  • 4. Photolysis of SO2 in the Modern Atmosphere68
  • 5. Improvements to Spectra and Additional Sources of S-MIF70
  • 6. Conclusions and Broader Implications73
  • Acknowledgements73
  • References74
  • Chapter 6. A New Model of Low Resolution Absorption Cross Section75
  • 1. Introduction and Motivations75
  • 2. Improved Model of Low Resolution Absorption Cross Section (XS) for Diatomic Molecules78
  • 3. Quantum Correction to the Low Resolution Absorption Cross Section of Diatomic Molecules80
  • 4. The Absorption Cross Section of Cl2 Molecule84
  • 5. A 3D Version of the Model and Its Application to Triatomic Molecules89
  • 6. Conclusions and Perspectives96
  • Acknowledgements97
  • Appendix A. A Polynomial Version of Formula (12')97
  • Appendix B. A Polynomial Version of Formula (27')98
  • Appendix C. The Temperature Dependence of the Absorption Cross Section99
  • References100
  • Chapter 7. Isotope Effects in Photodissociation: Chemical Reaction Dynamics and Implications for Atm101
  • 1. Introduction102
  • 2. Electronic Structure Calculations103
  • 3. Construction of the Time-Independent Hamiltonian Operator108
  • 4. Time-Independent Methods109
  • 5. Time-Dependent Methods111
  • 6. Examples of Photodissociation115
  • 7. Perspective128
  • Acknowledgements129
  • References129
  • Chapter 8. Atmospheric Photolysis of Sulfuric Acid137
  • 1. Introduction138
  • 2. Vibrational Transitions141
  • 3. Electronic Transitions149
  • 4. Atmospheric Simulations153
  • 5. Conclusion155
  • Acknowledgements156
  • References156
  • Chapter 9. Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and159
  • 1. Introduction160
  • 2. Methodology and Results161
  • 3. Discussion165
  • 4. Conclusions173
  • Acknowledgements173
  • References174
  • Chapter 10. Theoretical Investigation of Atmospheric Oxidation of Biogenic Hydrocarbons: A Critical177
  • 1. Introduction177
  • 2. Theoretical Approaches in Atmospheric Hydrocarbon Oxidation Research178
  • 3. Theoretical Investigation of Biogenic Hydrocarbon Oxidation183
  • 4. Conclusions and Future Research207
  • Acknowledgements209
  • References209
  • Chapter 11. Computational Study of the Reaction of n-Bromopropane with OH Radicals and Cl Atoms215
  • 1. Introduction216
  • 2. Computational Methods219
  • 3. Results and Discussion220
  • 4. Atmospheric Implications241
  • 5. Conclusion242
  • Acknowledgements243
  • References243
  • Chapter 12. Atmospheric Reactions of Oxygenated Volatile Organic Compounds+OH Radicals: Role of Hydr245
  • 1. Introduction246
  • 2. Kinetics247
  • 3. Energies251
  • 4. Aliphatic Alcohols252
  • 5. Aldehydes256
  • 6. Ketones258
  • 7. Carboxylic Acids264
  • 8. Multifunctional Oxygenated Volatile Organic Compounds266
  • 9. Concluding Remarks268
  • References270
  • Chapter 13. Theoretical and Experimental Studies of the Gas-Phase Cl-Atom Initiated Reactions of Ben275
  • 1. Introduction276
  • 2. Methods277
  • 3. Results and Discussions279
  • 4. Conclusions292
  • References294
  • Chapter 14. Tropospheric Chemistry of Aromatic Compounds Emitted from Anthropogenic Sources297
  • 1. Introduction298
  • 2. Reactions298
  • 3. Summary: Areas for Future Work309
  • References309
  • Chapter 15. Elementary Processes in Atmospheric Chemistry: Quantum Studies of Intermolecular Dimer F311
  • 1. Introduction312
  • 2. Major Atmospheric Components and Their Dimers313
  • 3. Aspects of Interactions Involving Minor Atmospheric Components: H2O and H2S319
  • 4. Peroxides and Persulfides324
  • 5. Concluding Remarks and Perspectives328
  • Acknowledgements328
  • References328
  • Chapter 16. The Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant C333
  • 1. Introduction334
  • 2. Computational Methods for Soft Vibrational Mode Clusters335
  • 3. Cluster Dynamics Simulations using ADMP and QWAIMD342
  • 4. Conclusions348
  • Acknowledgements348
  • References348
  • Chapter 17. From Molecules to Droplets355
  • 1. Introduction356
  • 2. Energy Functional and Hamiltonians358
  • 3. The Introduction of the Multiconfigurational Self-Consistent Wave Function366
  • 4. Derivation of Response Equations for Quantum-Classical Systems369
  • 5. Brief Overview of Results381
  • 6. Conclusion382
  • Acknowledgement383
  • References383
  • Chapter 18. Theoretical Studies of the Dissociation of Sulfuric Acid and Nitric Acid at Model Aqueou387
  • 1. Introduction388
  • 2. Methodology389
  • 3. First Acid Dissociation of Sulfuric Acid393
  • 4. Acid Dissociation of Nitric Acid397
  • 5. Concluding Remarks401
  • Acknowledgements402
  • References402
  • Chapter 19. Investigating Atmospheric Sulfuric Acid-Water-Ammonia Particle Formation Using Quantum C407
  • 1. Introduction407
  • 2. Theoretical Methods for Free Energy Calculations411
  • 3. Applications of Quantum Chemistry to Atmospheric Nucleation Phenomena415
  • 4. Challenges423
  • 5. Conclusions424
  • Acknowledgements425
  • References425
  • Chapter 20. The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing429
  • 1. Introduction429
  • 2. Atmospheric Physics434
  • 3. Background on Nucleation Theories438
  • 4. Dynamical Nucleation Theory440
  • 5. Why Accurate Chemical Physics is Important to Nucleation444
  • 6. Summary and Future Directions445
  • Acknowledgements446
  • References446
  • Chapter 21. Computational Quantum Chemistry: A New Approach to Atmospheric Nucleation449
  • 1. Introduction450
  • 2. Nucleation Theory454
  • 3. Why Should We Apply the Quantum Theory to Atmospheric Problems?455
  • 4. Quantum Methods456
  • 5. Application of Quantum Methods to Atmospheric Species457
  • 6. Concluding Remarks475
  • Acknowledgements475
  • References475
  • Subject Index479
Book details
  • Vendor Elsevier S & T
  • SKU 9780123743350
  • ISBN-13 9780080878058
  • Author Sabin, John R.; Brandas, Erkki J.
  • Category Science
  • Subject Physical & Theoretical

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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