Advances in quantum chemistry. Volume 25 /

ADVANCES IN QUANTUM CHEMISTRY VOL 25 Z.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: L�owdin, Per-Olov, 1916-2000
Formato: Electrónico eBook
Idioma:Inglés
Publicado: New York : Academic Press, 1994.
Colección:Advances in quantum chemistry ; v. 25.
Temas:
Chemistry.
Quantum chemistry.
Chimie.
Chimie quantique.
chemistry.
Chemistry
Quantum chemistry
Acceso en línea:Texto completo

MARC

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082 0 4 |a 541/.28  |2 23 
245 0 0 |a Advances in quantum chemistry.  |n Volume 25 /  |c editor-in chief, Per-Olov L�owdin. 
260 |a New York :  |b Academic Press,  |c 1994. 
300 |a 1 online resource (x, 320 pages) :  |b illustrations. 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
490 1 |a Advances in quantum chemistry ;  |v v. 25 
504 |a Includes bibliographical references and index. 
588 0 |a Print version record. 
505 0 |a Front Cover; Advances in Quantum Chemistry, Volume 25; Copyright Page; Contents; Contributors; Preface; Chapter 1. Aspects of Non-Linear-Optical Calculations; 1. Introduction; 2. Definitions and Units; 3. Electric Fields; 4. Magnetic Fields; 5. Future Directions; References; Chapter 2. The Mechanics of Ionic Motion in Molecular Channels; 1. Introduction; 2. The Channel Model; 3. Classical Mechanical Harmonic Oscillator Analyses; 4. Free and Nearly Free Ions; 5. Tight Binding Analysis; 6. Estimates for Two or More Ions per Channel; 7. A Model of Ion-Gating into Biological Conduction Channels 
505 8 |a 8. Summary9. Appendices; References; Chapter 3. Molecular Integrals over Gaussian Basis Functions; 1. Quantum Chemical Procedures; 2. Basis Functions; 3. A Survey of Gaussian Integral Algorithms; 4. The PRISM Algorithm; 5. Prospects for the Future; 6. Acknowledgments; References; Chapter 4. Soliton Dynamics in trans-Polyacetylene; Abstract; 1. Introduction; 2. Ab initio Calculations on trans-Butadiene; 3. The Pariser Parr Pople Model; 4. Parametrization; 5. Static Properties; 6. Dynamics; 7. Conclusion; References 
505 8 |a Chapter 5. Molecular Quantum Similarity: Theoretical Framework, Ordering Principles, and Visualization Techniques1. Introduction; 2. Beyond the Expectation Value Concept: Expectation Functions; 3. General Quantum Similarity Measures; 4. Approximate QSM; 5. Manipulation of Similarity Measures: Similarity Indices; 6. Ordering Molecular Sets: Mendeleev's Conjecture; 7. Practical QSM Computation; 8. Visualization Techniques; 9. Application Examples; 10. Conclusions; Appendix A: Figures; Appendix B: Molecular Quantum Similarity Associated Integrals; References; Index 
520 |a ADVANCES IN QUANTUM CHEMISTRY VOL 25 Z. 
546 |a English. 
650 0 |a Chemistry. 
650 0 |a Quantum chemistry. 
650 6 |a Chimie.  |0 (CaQQLa)201-0006068 
650 6 |a Chimie quantique.  |0 (CaQQLa)201-0045730 
650 7 |a chemistry.  |2 aat  |0 (CStmoGRI)aat300054537 
650 7 |a Chemistry  |2 fast  |0 (OCoLC)fst00853344 
650 7 |a Quantum chemistry  |2 fast  |0 (OCoLC)fst01085086 
700 1 |a L�owdin, Per-Olov,  |d 1916-2000. 
776 0 8 |i Print version:  |t Advances in quantum chemistry. Volume 25.  |d New York : Academic Press, 1994  |w (DLC) 64008029 
830 0 |a Advances in quantum chemistry ;  |v v. 25. 
856 4 0 |u https://sciencedirect.uam.elogim.com/science/book/9780120348251  |z Texto completo 

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