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

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 l_ν (Z), K_ν (Z), and l_ν (Z) K_ν(Z) as ν → ∞

Appendix B. Computation of scaled l_n+1/2(X) and K_n+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