Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz

• Record Nr.: UNINA9910457028503321
• Pubbl/distr/stampa: Hauppauge, N.Y., : Nova Science Publishers, c2011
• ISBN: 1-61324-867-9
• Descrizione fisica: 1 online resource (687 p.)
• Collana: Chemistry research and applications
• Altri autori (Persone): PutzMihai V
• Disciplina: 541/.28
• Soggetti: Chemical bonds - Mathematical models; Dirac equation; Quantum chemistry; Electronic books.
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: ""1. Why a Reappraisal Is Necessary """"2. The Relevance of the Classical Framework ""; ""3. On the Two Kinds of Incompatibility ""; ""4. Wholeness and the Proper Logic for Complementarity ""; ""5. The Reduction of Duality ""; ""References ""; ""COMPLEMENTARITY OUT OF CONTEXT: ESSAY ON THE RATIONALITY OF BOHRâ€?S THOUGHT""; ""Abstract ""; ""1. Complementarity Contextualized ""; ""2. Complementarity: A Stumbling Block on the Way to Context ""; ""3. The Duality Route to Context ""; ""4. Incommensurability: Last Resortâ€?and Last Exit ""; ""5. The Concept of Action Quantization ""; ""6. Tying Loose Ends """"Appendix ""; ""Notes ""; ""References ""; ""MOLECULAR INTEGRALS OVER SLATER-TYPE ORBITALS. FROM PIONEERS TO RECENT DEVELOPMENTS""; ""Abstract""; ""1.Introduction""; ""2.Early History of the Slater Orbitals""; ""3.History of the STO Computer Programs""; ""4.Slater Orbitals & Gaussian Orbitals""; ""5.Types of Exponentially Decaying Orbital, Based on Eigen-functions for One-Electron Atoms""; ""6.Types of Integral over Slater Orbitals""; ""6.1.One-Electron Integrals""; ""6.2.Two-Electron Integrals""; ""6.3.Three- and Four-Electron Integrals""; ""7.Methods in the Literature""""7.1.Single-Center Expansion""; ""7.2.Gaussian Expansion""; ""7.3.Gaussian Transform Method""; ""7.4.Fourier-Transform Method""; ""7.5.Use of Sturmians""; ""7.6.Elliptic ; Coordinate Method""; ""8.General Two-electron Exponential Type Orbital Integrals in Poly-Atomics without Orbital Translations""; ""8.1.Introduction""; ""8.2.Basis Sets""; ""8.3.Programming Strategy""; ""8.4.Avoiding ETO Translations for Two-Electron Integrals over Three and Four Centers""; ""8.5.Numerical Results of Coulomb Resolutions: Efficiency""; ""8.6.Selected Exchange Integrals for the CH3F Molecule (Evaluated Using the Coulomb Resolution)""""8.7.Conclusions""; ""9.Explicitly Correlated Methods for Molecules""; ""10.Highly Accurate Calculations Using STOs""; ""11.Closing Remarks""; ""Acknowledgements""; ""References""; ""TUNNELING DYNAMICS AND ITS SIGNATURES IN COUPLED SYSTEMS""; ""Abstract""; ""1.Introduction""; ""2.Historical Development""; ""A.Tunneling in Physics""; ""B.Tunneling in Chemistry""; ""C.Tunneling in Coupled Systems""; ""3.The Method""; ""A.Dynamics of the Coupled System in the Absence of Driving""; ""B.Dynamics of the Coupled System in the Presence of External Driving""