Advances in Quantum Chemistry

ISBN-13: 9780443186639 / Angielski

Philip E. Hoggan

Spis treści

1. Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model.Stijn De Baerdemacker, Hugh Burton, Amir Ayati, Xeno De Vriendt, Patrick Bultinck and Guillaume Acke2. Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitalsMaria Belen Ruiz3. Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space MethodTelhat Ozdogan4. Analysis of Research Trend on the Molecular Integrals Over Slater Type OrbitalsMetin Orbay, Telhat Ozdogan and Mehmet Kara5. An efficient approximation for accelerating convergence of numerical power series. Results for the 1D-Schroedinger equationAli Bagci and Zühra Günes6. The aims and objectives of algebraic molecular orbital theoryJun Yasui7. "Binding Energies for Successive Addition Reaction of .OH with C60: A Laboratory for Testing Frontier Molecular Orbital Theory"Mark Earl Casida, Abraham Ponra, Anne Justine ETINDELE and Ousmanou MOTAPON8. Potential energy curves of the LiRb+ molecular ion from ab initio calculations with all electrons correlatedMonika Musial and Grzegorz i Skrzynsk9. On the use of complex GTOs for the evaluation of radial integrals involving oscillating functionsLorenzo Ugo Ancarani10. Hartree-Fock Calculations on Atoms With Coulomb Sturmian Basis SetsDaniel Gebremedhin11. Exploring new exchange-correlation kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard dimerPierre-Francois Loos, Pina Romaniello and Roberto Orlando12. Convergence of Møller-Plesset perturbation theory for excited reference statesHugh Burton and Diana-Gabriela Oprea13. Electronic structure in organic dye-sensitized solar cells: Insight from density functional theory and electron dynamics"Hilke Bahmann, Dejan Gemeri and Jean Christophe Tremblay14. Fully Automatic Calculations of Atomic Energy Levels With Truncation Energy ErrorsCarlos F. Bunge15. Quantum Monte Carlo method describing supported metal catalysis: Ni(111)/alumina decomposing methane as a route to hydrogen.Philip HOGGAN16. Summation By Educated Match: A Powerful Technique To Sum Both Convergent And Divergent SeriesHarris J. Silverstone17. Natural Orbital Functional Theory Studies of All-Metal Aromaticity. The Al3 anionMario Piris, Jesus M. Ugalde, Jose M. Mercero and Rafael Grande-Aztatzi18. REG-FFLUX: Lifting the veil on electrostatic interactionsPaul Popelier, Fabio Falcioni and Benjamin Symons19. Quantum Monte Carlo method for metal-film catalysis: water addition to carbon monoxide adsorbed on Pt/Al(111), efficient hydrogen productionPhilip HOGGAN, Asli Öztürk Kiraz and Ali Bagci