LEADER 05039nam  2200649Ia 450 
001 9910960141603321
005 20251117090907.0
010   $a1-61324-867-9
035   $a(CKB)2550000000046453
035   $a(EBL)3018247
035   $a(SSID)ssj0000569857
035   $a(PQKBManifestationID)11931352
035   $a(PQKBTitleCode)TC0000569857
035   $a(PQKBWorkID)10587745
035   $a(PQKB)11167058
035   $a(MiAaPQ)EBC3018247
035   $a(Au-PeEL)EBL3018247
035   $a(CaPaEBR)ebr10659169
035   $a(OCoLC)847632165
035   $a(BIP)28841198
035   $a(EXLCZ)992550000000046453
100   $a20100201d2011      uy         0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 00$aQuantum frontiers of atoms and molecules /$feditor, Mihai V. Putz
205   $a1st ed.
210   $aHauppauge, N.Y. $cNova Science Publishers$dc2011
215   $a1 online resource (687 p.)
225 0 $aChemistry research and applications
300   $aDescription based upon print version of record.
311 08$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""
330   $aThis volume gives larger and deeper coverage of the electronic matters through the physical, chemical and biological ordered systems. With their increasing complexity, the matter structure from the physical to chemical to biological manifestations in an inter-disciplinary cross-fertilisation manner is gradually introduced. The book presents and reviews the avant-garde contributions for the XXI century with equilibrated contents provided by important scientists world-wide demonstrating a valuable impact on quantum fundamentals and applications. In fact, the present volume attempts to serve the unification of the physical-chemical-biological manifestation of atoms in molecules and in nanostructures by means of expanding the quantum frontiers by conjunction, either with relativity, topological information or graph theories as well.
410  0$aChemistry Research and Applications
606   $aChemical bonds$xMathematical models
606   $aDirac equation
606   $aQuantum chemistry
615  0$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   $a9910960141603321
996   $aQuantum frontiers of atoms and molecules$94477025
997   $aUNINA