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Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory
 
 

Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory, 1st Edition

 
Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory, 1st Edition,Philip Hoggan,ISBN9780124115446
 
 
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Advances in Quantum Chemistry

P Hoggan   

Academic Press

9780124115446

9780124115590

312

229 X 152

This volume of Advances in Quantum Chemistry focuses on the theory of heavy ion physics in medicine.

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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

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.

Readership

Quantum chemists, physical chemists, physicists

Philip Hoggan

Philip Hoggan is from Aberyswyth. He was admitted to Trinity College, Cambridge after the entrance exam in 1978. He graduated in 1983 in Natural Sciences (Theoretical chemistry) then went to France for a year’s post-graduate study but has not returned to live in the UK since. He was appointed lecturer at Caen in 1992 and researched with a catalysis CNRS team until 1998 when he was given a professorship in Clermont Ferrand. PH is also visiting professor of theoretical physics at FAMU, Tallahassee, Florida, which was cemented by stays totaling over a year in 2003 and 2004 as well as other shorter visits. Since then, research in France has been re-structured into large Institutes, so PH has been attached to a Surface Physics research team since 2005 in the large Physics institute called ‘Institut Pascal’ or UMR CNRS 6602. PH is married to a leading biochemist and they have twin daughters. Extra-curricular interests include rugby (PH played for 30 years starting age 11), theatre (PH acted, mostly whilst a student in English, French and Russian language productions) and archeology (mostly bronze-age in a broad sense).

Affiliations and Expertise

CNRS, University Blaise Pascal, France

View additional works by Philip E. Hoggan

Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory, 1st Edition

  • Preface
    • Reference
  • Part 1: Exponential Type Orbitals
  • Chapter 1. Fully Correlated Wavefunctions for Three- and Four-Body Systems
    • Abstract
    • 1 Introduction
    • 2 Wavefunctions
    • 3 Operators and matrix elements
    • 4 Wavefunction optimization
    • 5 Results: three-body problems
    • 6 Results: four-body problems
    • 7 Conclusion
    • Acknowledgments
    • References
  • Chapter 2. Electron and Electron-Pair Number and Momentum Densities for Low-Lying States of He, H, and Li+
    • Abstract
    • 1 Introduction
    • 2 Explicitly Correlated Wave Functions
    • 3 Calculations
    • 4 Position-Space Densities
    • 5 Momentum-Space Densities
    • 6 Concluding Remarks
    • Acknowledgment
    • References
  • Chapter 3. A Basis Sets Composed of Only 1s Slater Orbitals and 1s Gaussian Orbitals to Perform Molecular Calculations, SCF-LCAO Approach
    • Abstract
    • 1 Introduction
    • 2 The model of a free atom in this context
    • 3 Examples of atomic models
    • 4 Examples of molecular calculations
    • 5 Concluding remarks
    • Acknowledgments
    • References
  • Chapter 4. On a Transformation for the Electrostatic Potential, Generated by the Product of Two 1s Slater Type Orbitals, Giving an Efficient Expression
    • Abstract
    • 1 Introduction
    • 2 Method
    • 3 Results
    • 4 Concluding remarks
    • Acknowledgments
    • References
  • Chapter 5. d-Dimensional Kepler–Coulomb Sturmians and Hyperspherical Harmonics as Complete Orthonormal Atomic and Molecular Orbitals
    • Abstract
    • 1 Introduction
    • 2 Sturmian basis functions in configuration space
    • 3 A momentum space perspective
    • 4 Applications to atomic and molecular problems
    • 5 Additional and concluding remarks
    • Acknowledgments
    • References
  • Chapter 6. Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians
    • Abstract
    • 1 Introduction
    • 2 Theory
    • 3 Preliminary results
    • 4 Discussion
    • References
  • Chapter 7. Three-Body Coulomb Problems with Generalized Sturmian Functions
    • Abstract
    • 1 Introduction
    • 2 Generalized Sturmian Functions
    • 3 Three-Body Problems: Bound States
    • 4 Three-Body Problems: Scattering States
    • 5 Three-Body Scattering States: Applications
    • 6 Summary and Perspectives
    • Acknowledgments
    • References
  • Chapter 8. Further Improvements on ψ(α*)—ETOs with Hyperbolic Cosine Functions and Their Effectiveness in Atomic Calculations
    • Abstract
    • 1 Introduction
    • 2 General definitions and properties
    • 3 Computational method
    • 4 Numerical results and discussion
    • 6 Conclusion
    • Acknowledgment
    • References
  • Chapter 9. Reducing and Solving Electric Multipole Moment Integrals
    • Abstract
    • 1 Introduction
    • 2 Definitions
    • 3 Calculation of EMM Integrals with the Same Screening Parameters
    • 4 Summary and Conclusion
    • References
  • Chapter 10. Recurrence Relations for Radial Parts of STOs and Evaluation of Overlap Integrals via the Fourier Transform Methods
    • Abstract
    • 1 Introduction
    • 2 Evaluation of recurrence relations for radial part for FTSTOs
    • 3 Results and discussions
    • References
  • Chapter 11. On the β-Decay in the 8Li and 9Li Atoms
    • Abstract
    • 1 Introduction
    • 2 Evaluation of the Final State Probabilities for the Bound States
    • 3 Electron Ionization During the Nuclear β-decay
    • 4 Bound State Wave Functions of the Three-Electron Atoms and Ions
    • 5 On the Double β Decay
    • 6 Conclusion
    • References
  • Index
 
 
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