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|b .Q36 2011eb
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|a 541/.28
|2 22
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| 049 |
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|a UAMI
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| 245 |
0 |
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|a Quantum frontiers of atoms and molecules /
|c editor, Mihai V. Putz.
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| 260 |
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|a Hauppauge, N.Y. :
|b Nova Science Publishers,
|c ©2011.
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| 300 |
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|a 1 online resource (xi, 673 pages) :
|b illustrations (some color)
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| 336 |
|
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|a text
|b txt
|2 rdacontent
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| 337 |
|
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
1 |
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|a Chemistry research and applications
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| 504 |
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|a Includes bibliographical references and index.
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| 505 |
0 |
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|a QUANTUM FRONTIERS OF ATOMS AND MOLECULES ; QUANTUM FRONTIERS OF ATOMS AND MOLECULES ; CONTENTS ; FOREWORD ; ATOMS AND MOLECULES AS THE QUANTUM FRONTIERS OF LIFE ; FULFILLING DIRAC'S PROMISE ON QUANTUM CHEMICAL BOND ; Abstract ; 1. Introduction ; 2. Dirac-Schrödinger Equivalence ; 3. Quantum Chemical Bond ; 3.1. Binding Functions and the Chemical Bond ; 3.2. Chemical Bond by Dirac Equation ; 4. Conclusion ; References ; DUALITY WITHIN THE STRUCTURE OF COMPLEMENTARITY: RIGHT WHERE IT HAS NO PLACE TO BE ; Abstract ; 1. Why a Reappraisal Is Necessary ; 2. The Relevance of the Classical Framework.
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| 505 |
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|a 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.
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| 505 |
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|a 1. Introduction2. 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.
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| 505 |
8 |
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|a 8. General Two-electron Exponential Type Orbital Integrals in Poly-Atomics without Orbital Translations8.1. 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.
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| 505 |
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|a TUNNELING DYNAMICS AND ITS SIGNATURES IN COUPLED SYSTEMSAbstract; 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; 4. Results and Discussion; A. Tunneling in the Coupled System in Absence of External Driving; B. Tunneling Dynamics in the Coupled System in the Presence of an External Electric Field Coupled to the Tunneling Coordinate.
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| 590 |
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|a ProQuest Ebook Central
|b Ebook Central Academic Complete
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| 650 |
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0 |
|a Chemical bonds
|x Mathematical models.
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| 650 |
|
0 |
|a Dirac equation.
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| 650 |
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0 |
|a Quantum chemistry.
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| 650 |
|
6 |
|a Équation de Dirac.
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| 650 |
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6 |
|a Chimie quantique.
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| 650 |
|
7 |
|a Dirac equation
|2 fast
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| 650 |
|
7 |
|a Quantum chemistry
|2 fast
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| 700 |
1 |
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|a Putz, Mihai V.
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| 758 |
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|i has work:
|a Quantum frontiers of atoms and molecules (Text)
|1 https://id.oclc.org/worldcat/entity/E39PD3v7dV9pYpHDQvffbBpfpX
|4 https://id.oclc.org/worldcat/ontology/hasWork
|
| 776 |
0 |
8 |
|i Print version:
|t Quantum frontiers of atoms and molecules.
|d Hauppauge, N.Y. : Nova Science Publishers, ©2011
|w (DLC) 2010001746
|
| 830 |
|
0 |
|a Chemistry research and applications series.
|
| 856 |
4 |
0 |
|u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=3018247
|z Texto completo
|
| 938 |
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|b EBLB
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