04189nam 2200625Ia 450 991045702850332120200520144314.01-61324-867-9(CKB)2550000000046453(EBL)3018247(SSID)ssj0000569857(PQKBManifestationID)11931352(PQKBTitleCode)TC0000569857(PQKBWorkID)10587745(PQKB)11167058(MiAaPQ)EBC3018247(Au-PeEL)EBL3018247(CaPaEBR)ebr10659169(OCoLC)847632165(EXLCZ)99255000000004645320100201d2011 uy 0engur|n|---|||||txtccrQuantum frontiers of atoms and molecules[electronic resource] /editor, Mihai V. PutzHauppauge, N.Y. Nova Science Publishersc20111 online resource (687 p.)Chemistry research and applicationsDescription based upon print version of record.1-61668-158-6 Includes bibliographical references and index.""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 BOHR�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 Resort�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""Chemistry Research and ApplicationsChemical bondsMathematical modelsDirac equationQuantum chemistryElectronic books.Chemical bondsMathematical models.Dirac equation.Quantum chemistry.541/.28Putz Mihai V768322MiAaPQMiAaPQMiAaPQBOOK9910457028503321Quantum frontiers of atoms and molecules2280664UNINA