Electron correlation in molecules, ab initiobeyond gaussian quantum chemistry / edited by Philip E. Hoggan, Telhat Ozdogan ; contributors Selda Akdemir [and fifty four others].

Format:

Book

Contributor:

Hoggan, Philip E., editor.

Ozdogan, Telhat, editor.

Akdemir, Selda, contributor.

Series:

Advances in quantum chemistry ; Volume 73.

Advances in Quantum Chemistry, 0065-3276 ; Volume 73

Language:

English

Subjects (All):

Molecular theory.

Physical Description:

1 online resource (441 p.)

Edition:

First edition.

Place of Publication:

Amsterdam, [Netherlands] : Academic Press, 2016.

Language Note:

English

Summary:

Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including 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.

Contents:

Front Cover; Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry; Copyright; Contents; Preface; Contributors; Section I: Exponential Type Basis Quantum Chemistry; Chapter One: A Sturmian Approach to Photoionization of Molecules; 1. Introduction; 2. Generalities; 3. Examples Taken from the Literature; 3.1. H2; 3.2. N2; 3.3. CO2; 3.4. C6H6; 4. Survey of Theoretical Methods; 4.1. CI; 4.2. Hartree-Fock Methods; 4.2.1. Self-Consistent Field; 4.2.2. Multiconfiguration Time-Dependent Hartree-Fock; 4.3. Density Functional Theory; 4.3.1. Kohn-Sham DFT

4.3.2. Time-Dependent DFT4.4. Complex Methods; 4.4.1. Complex Scaling; 4.4.2. Complex Basis Functions; 4.5. Linear Algebraic Method; 4.6. Multi-Scattering; 4.7. Plane-Wave-Based Methods; 4.7.1. Plane-Wave and Orthogonalized Plane-Wave Approximations; 4.7.2. Ground Inversion Potential Method; 4.8. R-Matrix Method; 4.9. Random Phase Approximation; 4.10. Stieltjes-Tchebycheff Technique; 4.11. The Kohn Variational Method; 4.11.1. Logarithmic Derivative Kohn Method; 4.11.2. Complex Kohn Method; 4.12. The Schwinger Variational Method; 4.12.1. Iterative Schwinger; 4.12.2. Continued Fractions

4.13. Crank-Nicolson5. Sturmian Approach; 5.1. Generalized Sturmian Functions; 5.2. Sturmian Approach to Photoionization Process; 5.2.1. Molecular Model Potentials; 5.2.2. Driven Equation and Cross Section; 5.2.3. Example: Hydrogen Atom; 5.3. Results for Molecules; 5.3.1. H2O; 5.3.2. NH3; 5.3.3. CH4; 6. Conclusions; Acknowledgments; Appendix. List of Photoionization Calculations for Different Molecules; References; Chapter Two: General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Co...; 1. Introduction; 2. Basic Formulation

3. Primitive General Coalescence Conditions4. General Coalescence Conditions; 4.1. Two-Particle Systems; 4.2. Many-Particle Systems; 4.3. Nucleus-Electron GCC Values of Helium Atom; 4.4. Electron-Electron GCC Values of Helium Atom; 5. Verification of GCCs; 5.1. Free Complement Wave Function; 5.2. Two-Particle Systems; 5.3. GCC Values of Helium Atom; 5.4. Discussion; 6. Solving the SE with GCCs; 7. Conclusions; Acknowledgment; References; Chapter Three: Exponentially Correlated Wave Functions for Four-Body Systems; 1. Introduction and History; 2. Relative Coordinates

3. Four-Body Wave Functions4. Potential and Kinetic Energy Operators; 5. Matrix Elements; 6. Angular Integration; 7. Shape Integration; 8. Applications; Acknowledgments; Appendix. Boundary Integrals; References; Chapter Four: Analytic Formulas for Two-Center Two-Electron Integrals with Exponential Functions; 1. Introduction; 2. Integral Representation for the Master Integral; 3. Recurrence Relations for the General Integral with σ000; 4. Recurrence Relations at σ00 = 0; 5. James-Coolidge Integrals σ20 = 0; 6. Conclusion; Acknowledgment; Appendix A. Master Integral

Appendix B. Inhomogeneous Terms

Notes:

Description based upon print version of record.

Includes bibliographical references at the end of each chapters and index.

Description based on online resource; title from PDF title page (ebrary, viewed February 15, 2016).

Description based on publisher supplied metadata and other sources.

ISBN:

9780128030615

0128030615

OCLC:

936379393