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© 2018

Chemical Reactions

Basic Theory and Computing

Textbook

Part of the Theoretical Chemistry and Computational Modelling book series (TCCM)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Antonio Laganà, Gregory A. Parker
    Pages 39-81
  3. Antonio Laganà, Gregory A. Parker
    Pages 83-109
  4. Antonio Laganà, Gregory A. Parker
    Pages 111-150
  5. Antonio Laganà, Gregory A. Parker
    Pages 151-196
  6. Back Matter
    Pages 197-208

About this book

Introduction

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes.The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. 

Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.

Keywords

Theoretical Chemistry and Computational Modelling European Chemistry Thematic Network Association European Education, Audiovisual and Culture Agency Molecular modelling of reactions Potential energy surface reactions modelling reaction dynamics semi-classical reactive probabality quantum computing chemical reactions introduction to molecular modelling modelling kinetics modelling chemical reactions

Authors and affiliations

  1. 1.Dipartimento di Chimica, Biologia e BiotecnologieUniversità degli Studi di PerugiaPerugiaItaly
  2. 2.University of Oklahoma in NormanDepartment of Physics and Astronomy University of Oklahoma in NormanNormanUSA

About the authors

Antonio Laganà is Professor of Inorganic Chemistry at the University of Perugia. After his (Theoretical and Computational) Chemistry degree he has been postdoc at the University of Manchester (1977-78) and Visiting Researcher at several Laboratories and Universities (ECSEC, Caltech, Cambridge, Los Alamos, Salamanca, Bristol, CERN, EPCC, Vitoria, FORTH, Barcelona, CNUCE). He has been Director of two NATO workshops and has organized several International Schools and Conferences (among which Molec, Molecular Beams, Gas Kinetics, Stereodynamics, Computational Chemistry, Parallel computing, International Conference on Computational Science and its Applications) His research work has developed in the fields of electronic structure, molecular scattering, dynamics and kinetics, parallel and distributed scientific algorithms, high performance and high throughput computations with particular emphasis to distributed research and education community environments and tools. He has published more than 400 papers and authored 10 books.

Prof. Laganà chairs the Computational Chemistry Division of EUCHEMS, the Virtual Research Community CMMST (Chemistry, Molecular & Materials Sciences and Technologies) of EGI.eu and the Virtual Education Community Standing Committee of ECTN. He has chaired in the past the ECTN Association (2007-2009), the COST Chemistry technical committee (2003-07), the Chemistry Department of the Perugia University (2002-13), the Computer Centre of the University of Perugia (1996-2001) and the Italian Interdivisional group of Computational Chemistry.

Prof. Greg Parker is the George Lynn Cross Research Professor at the Homer L. Dodge Department of Physics and Astronomy in the university of Oklahoma. He obtained his B.S and PhD from Brigham Young University, USA. Prof. Parker is the recipient of the following awards: the George Lynn Cross Research Professorship and the  Regents' Award for Superior Research & Creative Activity.

Bibliographic information