Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry: Advances in Quantum Chemistry, cartea 73
Philip E. Hoggan, Telhat Ozdoganen Limba Engleză Hardback – feb 2016
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Specificații
ISBN-13: 9780128030608
ISBN-10: 0128030607
Pagini: 440
Dimensiuni: 152 x 229 x 23 mm
Greutate: 0.86 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
ISBN-10: 0128030607
Pagini: 440
Dimensiuni: 152 x 229 x 23 mm
Greutate: 0.86 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
Public țintă
Researchers and post-graduates in quantum chemistry and physics from molecular to solid state applications.Cuprins
Section I: Exponential Type Basis Quantum Chemistry 1. A Sturmian Approach to Photoionization of Molecules 2. General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Coulombic Systems 3. Exponentially Correlated Wave Functions for Four-Body Systems 4. Analytic Formulas for Two-Center Two-Electron Integrals with Exponential Functions 5. Singlet and Triplet Bound State Spectra in the Four-Electron Be-Like Atomic Systems 6. An Application of the Gaussian Transform for Approximating Some Bessel Functions and Multicenter Integrals Involving 1s Slater-Type Orbitals 7. Size-Extensivity Corrections in Single- and Multireference Configuration Interaction Calculations 8. Introducing a Polynomial Expression of Molecular Integrals for Algebraic the Molecular Orbital (MO) Equation 9. Analytic Calculation of Momentum Distribution and Compton Profiles of Atoms Using Hartree–Fock–Roothaan Method: Applications to Atoms 2 ≤ Z ≤ 10 10. Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms
Section II: Electron Correlation in Molecules and Solids 11. Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches 12. Application of the Space-Pseudo-Time Method to Density Functional Theory 13. Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations 14. The Correlation Effects in Density Functional Theory Along the Dissociation Path 15. Introduction to the Variational and Diffusion Monte Carlo Methods 16. Configuration Interaction Monte Carlo with Coupled Clusters Wave Functions 17. X-Ray Constrained Wave Functions: Fundamentals and Effects of the Molecular Orbitals Localization 18. Electron Impact Atomic and Ionic Ionization: Analytical, Semiempirical, and Semiclassical Methods
Section II: Electron Correlation in Molecules and Solids 11. Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches 12. Application of the Space-Pseudo-Time Method to Density Functional Theory 13. Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations 14. The Correlation Effects in Density Functional Theory Along the Dissociation Path 15. Introduction to the Variational and Diffusion Monte Carlo Methods 16. Configuration Interaction Monte Carlo with Coupled Clusters Wave Functions 17. X-Ray Constrained Wave Functions: Fundamentals and Effects of the Molecular Orbitals Localization 18. Electron Impact Atomic and Ionic Ionization: Analytical, Semiempirical, and Semiclassical Methods