UID:
almahu_9950015409802882
Umfang:
1 online resource (399 p.)
Ausgabe:
First edition.
ISBN:
9780128028681
,
0128028688
Serie:
Advances in quantum chemistry, volume 71
Inhalt:
This volume presents a series of articles concerning current important topics in quantum chemistry. 〈br〉〈br〉〈ul〉〈li〉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〈/li〉〈li〉Features detailed reviews written by leading international researchers〈/li〉〈/ul〉
Anmerkung:
Includes index.
,
Front Cover; Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A; Copyright; Contents; Preface; Contributors; Chapter One: Frank Harris, a Master of Mountains; Chapter Two: System-Size Dependence in Grand Canonical and Canonical Ensembles; 1. Introduction and Motivation; 2. Canonical and Grand Canonical Ensembles and Their Thermodynamics; 3. Thermodynamic Equivalence for Large Systems; 4. Non-interacting, Homogeneous Systems at Finite System Size; 4.1. Grand Canonical Ensemble; 4.2. Canonical Ensemble; 5. Relationship to Density Functional Theory; A. Appendix
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A.1. Determination of fC(β, n, V) from pG(β, μ, V)References; Chapter Three: The Mean Excitation Energy of Atomic Ions; 1. Introduction; 2. The Polarization Propagator and Mean Excitation Energy; 3. Computational Details; 4. Results; 5. Discussion; Acknowledgment; References; Chapter Four: Hybrid Functionals with Variationally Fitted Exact Exchange; 1. Introduction; 2. Auxiliary Density Functional Theory; 3. Variationally Fitted Exact Exchange; 4. Computational Details; 5. Validation; 6. Timings; 7. Conclusion; Acknowledgments; References
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2.5. Jaffé Solutions for the Spheroidal Coordinate Equation and Their Matching with the Solutions in the Hyperboloidal Co...3. The Hydrogen H2+ Molecular Ion; 3.1. Electronic Energies Including the United Atom and Dissociation Limits; 3.2. Molecular Potential Energy Curves and Dunham Parametrization; 3.3. Hyperboloidal Coordinate Wavefunctions; 3.4. Electric Dipole Moment; 4. The HeH2+ Molecular Ion; 4.1. Electronic Energies Including the United Atom and Dissociation Limits; 4.2. Molecular Potential Energy Curves; 4.3. Hyperboloidal and Spheroidal Coordinate Eigenfunctions
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5. Discussion and ConclusionsAppendices; A. Breaking of η-Parity Symmetry and Its Restoration; B. Recurrence Relations and Normalization of μ-Associated Legendre Polynomials with Definite Parity; C. Matrix Elements of η and η2 on the Basis of Orthonormalized Spheroidal Harmonics with Definite Parity; References; Chapter Six: Angular Momentum Theory in Bases of Lamé Spheroconal Harmonics; 1. Introduction; 2. Symmetries in the Rotations Of Asymmetric Molecules; 2.1. The Complete Hamiltonian and Its Separation in the Spherical-Rotor and Asymmetry-Distribution Contributions
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2.2. Common Eigenfunctions of the Square of Angular Momentum and Asymmetry-Distribution Hamiltonian
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English
Weitere Ausg.:
ISBN 9780128028247
Weitere Ausg.:
ISBN 0128028246
Sprache:
Englisch
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