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100   $a20100201d2011      uy             0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 00$aQuantum frontiers of atoms and molecules$b[electronic resource] /$feditor, Mihai V. Putz
210   $aHauppauge, N.Y. $cNova Science Publishers$dc2011
215   $a1 online resource (687 p.)
225 0 $aChemistry research and applications
300   $aDescription based upon print version of record.
311   $a1-61668-158-6 
320   $aIncludes bibliographical references and index.
327   $a""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 BOHRa???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 Resorta???and Last Exit ""; ""5. The Concept of Action Quantization ""
327   $a""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""
327   $a""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""
327   $a""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""
327   $a""B.Dynamics of the Coupled System in the Presence of External Driving""
410  0$aChemistry Research and Applications
606   $aChemical bonds$xMathematical models
606   $aDirac equation
606   $aQuantum chemistry
608   $aElectronic books.
615  0$aChemical bonds$xMathematical models.
615  0$aDirac equation.
615  0$aQuantum chemistry.
676   $a541/.28
701   $aPutz$b Mihai V$0768322
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910457028503321
996   $aQuantum frontiers of atoms and molecules$92280664
997   $aUNINA