Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry - 1st Edition - ISBN: 9780128005361, 9780128006634

Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry, Volume 68

1st Edition

Authors: Philip Hoggan
eBook ISBN: 9780128006634
Hardcover ISBN: 9780128005361
Imprint: Academic Press
Published Date: 17th January 2014
Page Count: 336
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Table of Contents

Preface

Contributors

Part 1: Mathematical methods

Chapter 1. On the Convergence of the Interpenetrating Bipolar Expansion for the Coulomb Potential

Abstract

1 Introduction

2 Formulas for the bipolar expansion in the overlapping region

3 Numerical explorations

4 Laplace’s equation

5 Remark about computations

6 Concluding remarks

References

Chapter 2. Behavior Preserving Extension of Univariate and Bivariate Functions

Abstract

1 Introduction

2 Univariate case—from a linear model to extension

3 Approximation and extension algorithms

4 The bivariate case—from a linear model to a smooth extension

5 Efficient approximation-extension using model-spline basis functions

Acknowledgment

References

Chapter 3. Asymptotic Expansions of Barnett–Coulson–Löwdin Functions of High Order

Abstract

1 Introduction

2 Review of BCLFs

3 Asymptotics of BCLFs

4 Numerical computation of BCLFs

5 Computational details: scaled modified spherical Bessel functions and BCLFs

Appendix A. Asymptotic expansions for lν (Z), Kν (Z), and lν (Z) Kν(Z) as ν → ∞

Appendix B. Computation of scaled ln+1/2(X) and Kn+1/2(X)

Appendix C. Error analysis

References

Chapter 4. Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors

Abstract

1 Introduction

2 Methods

3 Benchmarks and discussion

4 Conclusion

Acknowledgments

References

Part 2: Electron Correlation

Chapter 5. Relative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper and Platinum Catalysts

Abstract

1 Introduction

2 Setting up the model system

3 Trial wave function and choice of pseudo-potential

4 Finite size effects

5 Application

6 Techniques

7 Conclusions

Acknowledgments

References

Chapter 6. OEP Orbitals as a Reference for Ab Initio Many-Body Calculations

Abstract

1 Introduction

2 Theory

3 Computational details

4 Numerical results and discussion

5 Conclusion

Acknowledgments

References

Chapter 7. Density-Dependent Exchange–Correlation Potentials Derived From highly Accurate Ab initio Calculations

Abstract

1 Introduction

2 Theory

3 Analytical Construction of Density–Dependent Exchange and Exchange–Correlation Potentials

4 Practical Calculation Scheme

5 Computational Details

6 Results and Discussion

7 Final Remarks And Conclusions

Acknowledgment

References

Chapter 8. Potential Energy Curves via Double Ionization Potential Calculations: Example of HF Molecule

Abstract

1 Introduction

2 Synopsis of the theory

3 Results and discussion

4 Conclusions

Acknowledgment

References

Part 3: Electronic Structure theory Applied to Experimental Chemistry

Chapter 9. A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111)

Abstract

1 Introduction

2 A brief overview of the computational apparatus

3 Conclusion

References

Chapter 10. The (SiH)3+ Quasi-Molecule in the Adiabatic Representation

Abstract

1 Introduction

2 Theoretical method

3 Electronic structure detail

4 Electronic structure results

5 Summary

Acknowledgments

References

Chapter 11. Systematic Study of the Electronic Properties and Trends in the LiX (X = Na, K, Rb, Cs and Fr) Molecules

Abstract

1 Introduction

2 Method of calculation

3 Results and discussion

4 Conclusion

Acknowledgments

References

Chapter 12. Isotopic Effects in the Li+–Li Collisions at Lower and Higher Temperatures

Abstract

1 Introduction

2 Theory

3 Interaction potentials

4 Elastic cross section

5 Results and discussion

6 Conclusion

Acknowledgments

References

Chapter 13. Theoretical Investigation of the Intramolecular H-Bonding on Tautomerism

Abstract

1 Introduction

2 Computational details

3 Results and discussion

4 Conclusion

Acknowledgments

References

Chapter 14. β-Cyclodextrin Interaction with Edaravone: Molecular Modeling Study

Abstract

1 Introduction

2 Computational details

3 Results and discussions

4 Conclusion

Acknowledgments

References

Chapter 15. Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β-Cyclodextrin

Abstract

1 Introduction

2 Calculation procedure

3 Results and discussions

4 Conclusion

Acknowledgments

References

Chapter 16. First-Principles Calculations of Electronic and Optical Properties of LiAlH4 in its Monoclinic and Tetragonal Phases

Abstract

1 Introduction

2 Computational DETAILS

3 Results and discussion

3.3 Optical properties

4 Conclusion

Acknowledgment

References

Index


Description

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

Key Features

  • Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine

Readership

Quantum chemists, physical chemists, physicists


Details

No. of pages:
336
Language:
English
Copyright:
© Academic Press 2014
Published:
Imprint:
Academic Press
eBook ISBN:
9780128006634
Hardcover ISBN:
9780128005361

About the Authors

Philip Hoggan Author

Born 15.03.1961 in Aberystwyth, GB. French mother and Scottish father who were French literature specialists at the University. One sister. Schooled at Ardwyn Grammar which became Penglais Comprehensive in Aberystwyth. Admitted to Trinity College, Cambridge in 1978 to read Natural Sciences. Graduated in 1983 (MA). I had become interested in theoretical quantum chemistry. Leisure activities: Rugby, Theatre, Debate, Competitive Wine-tasting (Master of Wine). Obtained DPhil (in English) and DSc (Doctorat d’Etat-in French) doctorates by research after moving to the theoretical chemistry group in Nancy, France (1983). Began teaching in 1986. Moved to a permanent lecturer position in Caen in 1992. The stay in Nancy was devoted to methodology, including Green’s functions for electron transfer to metals from weakly interacting molecules. Caen explicitly involved catalysis. I became the first theoretician in a group, half of which worked closely with the petroleum industry and the half I was more directly associated with in Infra-red measurements to determine reaction intermediate structure. This was a very fruitful collaboration and by the time I was appointed to the chair of Theoretical Chemistry in Clermont (1998), two of my former students were able to take over the research and teaching. Presently, I am still in Clermont. In 2005, I moved to the Physics institute (Institut Pascal) to work on semi-conductor surfaces, in a set-up similar to that in Caen, with a majority of X-ray structure characterisation and some density functional theory and dynamics. The whole of 2003 and part of 2004 had been devoted to a visiting professor position in Tallahassee, Florida amid a very stimulating theoretical physics group. Since 2008, I have developed an expertise in Quantum Monte Carlo (QMC) simulations. The CNRS has supported this with a total of two full-time and one part time years of leave for research which lowed me to visit several QMC research teams, notably in Paris and Toulouse. This status includes 2017. I married a research biochemist from Clermont and we have two daughters.

Affiliations and Expertise

CNRS, University Blaise Pascal, France