Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz
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| Titolo: |
Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz
|
| Pubblicazione: | Hauppauge, N.Y., : Nova Science Publishers, c2011 |
| Descrizione fisica: | 1 online resource (687 p.) |
| Disciplina: | 541/.28 |
| Soggetto topico: | Chemical bonds - Mathematical models |
| Dirac equation | |
| Quantum chemistry | |
| Soggetto genere / forma: | Electronic books. |
| Altri autori: |
PutzMihai V
|
| 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 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"" | |
| Titolo autorizzato: | Quantum frontiers of atoms and molecules |
| ISBN: | 1-61324-867-9 |
| Formato: | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione: | Inglese |
| Record Nr.: | 9910457028503321 |
| Lo trovi qui: | Univ. Federico II |
| Opac: | Controlla la disponibilità qui |
Serie:
Chemistry Research and Applications