Proceedings of MEST 2012 : Exponential Type Orbitals for Molecular Electronic Structure Theory /

• Άλλοι συγγραφείς: Hoggan, Philip E.
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Oxford : Academic Press, ©2013.
• Σειρά: Advances in quantum chemistry ; v. 67.
• Θέματα: Molecular structure > Congresses.; SCIENCE > Chemistry > Physical & Theoretical.; Molecular structure.; Electronic books.; Conference papers and proceedings.

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. Th...

Πίνακας περιεχομένων:

• 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.
• 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.
• 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.
• 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.
• 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.