UID:
almahu_9950015408302882
Umfang:
1 online resource (xiii, 296 pages) :
,
illustrations (some color).
Ausgabe:
First edition.
ISBN:
9780124115590
,
0124115594
Serie:
Advances in quantum chemistry, volume 67
Inhalt:
Advances in Quantum Chemistry 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. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine.
Anmerkung:
"ISSN: 0065-3276."
,
Half Title; Editorial Board; Title Page; Copyright; Contents; Preface; Contributors; Chapter one Fully Correlated Wavefunctions for Three- and Four-Body Systems; 1. Introduction; 2. Wavefunctions; 3. Operators and matrix elements; 4. Wavefunction optimization; 5. Results: three-body problems; 6. Results: four-body problems; 7. Conclusion; Acknowledgments; References; 2 Electron and Electron-Pair Number and Momentum Densities for Low-Lying States of He, H-, and Li+; 1. Introduction; 2. Explicitly correlated wave functions; 3. Calculations; 4. Position-space densities
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5. Momentum-space densities6. Concluding remarks; Acknowledgment; References; 3 A Basis Set Composed of Only 1s Slater Orbitals and 1s Gaussian Orbitals to Perform Molecular Calculations, SCF-LCAO Approach; 1. Introduction; 2. The model of a free atom in this context; 3. Examples of atomic models; 4. Examples of molecular calculations; 5. Concluding remarks; Acknowledgments; References; 4 On a Transformation for the Electrostatic Potential, Generated by the Product of Two 1s Slater Type Orbitals, Giving an Efficient Expression; 1. Introduction; 1.1 Context; 2. Method
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2.1 General considerations2.2 Analytical treatment; 3. Results; 4. Concluding remarks; Acknowledgments; Appendix A; References; 5 d-Dimensional Kepler-Coulomb Sturmians and Hyperspherical Harmonics as Complete Orthonormal Atomic and Molecular Orbitals; 1. Introduction; 2. Sturmian basis functions in configuration space; 2.1 d-Dimensional polar Sturmians; 2.2 d-Dimensional parabolic Sturmians; 2.3 Two-dimensional Coulomb Sturmians; 2.4 Three-dimensional Coulomb Sturmians; 2.5 Non-standard Coulomb Sturmians in three dimensions: spheroidal and Sphero-elliptic Sturmians
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3. A momentum space perspective3.1 d-Dimensional momentum space Coulomb Sturmians; 3.2 Two-dimensional momentum space Coulomb Sturmians; 3.3 Three-dimensional momentum space Coulomb Sturmians; 3.4 Non-standard Coulomb Sturmians in momentum space: Elliptic Sturmians; 4. Applications to atomic and molecular problems; 4.1 Applications to atomic structure; 4.2 Applications to molecular structure; 5. Additional and concluding remarks; Acknowledgments; Appendix A. Calculation of superposition coefficients between hyperspherical harmonics; References
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6 Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians1. Introduction; 2. Theory; 2.1 Coulomb Sturmians; 2.2 Many-center Sturmians; 2.3 Exact results: one-center densities in terms of 2k-Sturmians; 2.4 Fourier transformed densities and interelectron repulsion integrals in terms of hyperspherical harmonics; 2.5 Two-center densities in terms of 2k-Sturmians; 2.6 Exact solution in special cases; 2.7 The integral transformation to m.o. repulsion integrals; 3. Preliminary results; 3.1 Accuracy; 3.2 Performance; 4. Discussion; 4.1 Problem decomposition; 4.2 Viability
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Appendix A. Angular and hyperangular integrations
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English
Weitere Ausg.:
ISBN 9780124115446
Weitere Ausg.:
ISBN 0124115446
Sprache:
Englisch
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