Electron Correlation In Molecules Ab Initio Beyond Gaussian Quantum Chemistry

Hardcover | January 26, 2016

byPhilip E. HogganEditorTelhat Ozdogan

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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 biology. 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 Features detailed reviews written by leading international researchers The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.

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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...

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 wit...

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Kobo ebook|Nov 16 2011

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Format:HardcoverDimensions:440 pages, 9.41 × 7.24 × 0.98 inPublished:January 26, 2016Publisher:Academic PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0128030607

ISBN - 13:9780128030608

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Table of Contents

    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 Multi-Centre Integrals Involving 1s Slater Type Orbitals
    7. Size-extensivity Corrections in Single- and Multi-Reference 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 d"Zd" 10
    10. Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater Type Orbitals using Fourier Transforms
    11. Excitation Energies of Molecules from Ensemble Density Functional Theory. Multi-Configuration Approaches
    12. Application of the Space-Pseudo-Time Method to Density Functional Theory
    13. Potential Energy Curves of NaK Molecule from all-Electrons 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 Localisation
    18. Electron Impact Atomic and Ionic Ionization: Analytical, Semi-Empirical and Semiclassical Methods