Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin, Volume 1

Front Cover
Erkki Brändas, Eugene S. Kryachko
Springer Science & Business Media, 2003 - Quantum chemistry - 1373 pages
Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology. Fundamental World of Quantum Chemistry: Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Löwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science.
 

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Contents

H Shull
1
Notes 662
2
Macroscopic Quantum Tunneling a Natural OrbitalOccupation
5
The Swedish Doorman Poem by W Shull
14
section measurements
19
Lowdins Definition of a Molecule
27
Conclusions
31
Conclusions 177
36
Independent Particle Models
372
Muhlhauser and S D Peyerimhoff
377
The Generalized Multistructural Wave Function GMS
390
Tishchenko E S Kryachko and M T Nguyen
393
Extending the Concept of Chemical Bond
399
Hubac and S Wilson
407
Reactions of Nitrous Oxide with Lithium and Copper
408
B Roos P A Malmqvist and L Cagliardi
425

The Born Oppenheimer Approximation and the Potential Energy
52
Linear JahnTeller Systems
54
Lie Symmetry and the Geometric Phase effect in JahnTeller Systems
63
Stuber and J Paldus
67
HF Equations and Thouless Stability Conditions
75
Classification of BrokenSymmetry Solutions
85
Symmetry Restricted HF Equations and Stability Conditions
92
A Nicolaides
93
The Interaction of the ElectroMagnetic Field with HighN Rydberg
100
Applications
106
R Lefebvre and B Stern
107
Conclusion
114
E Alon and L S Cederbaum
117
Concluding Remarks
123
B SpinIndependent Matrix Elements
130
SymmetryBased Factorization of the OSGF
132
F A Matsen
141
Triplet States
145
Analytical Continuation of the OSGF
147
Multichannel QuantumClassical Diffusion Equations 181
155
Catalysis
161
The Spin Projection Operator
171
The Crossed Beam Experiment
174
G Kaplan
183
QuantumClassical Reduction of the Dynamical Operator
184
Parastatistics and Statistics of Quasiparticles in a Periodical Lattice
190
Correlation functions
191
Indistinguishability of Identical Particles and the Symmetry Postulate
198
TwoChannel Diffusion Equations in the Adiabatic Case
201
Some Contradictions with the Concept of Particle Identity and Their
204
Conclusion
207
Field Energy Density
213
Concluding Remarks
215
Srivastava
221
General Approach of This Study and Ab Initio Calculations in Science
222
Computations
228
Conclusion
235
P Dahl
237
P Fulde
241
PhaseSpace Dynamics
244
Generalized PositionSpace Densities
246
Examples
247
Conclusions
253
Gaussian Wave Packet in Two Dimensions
254
Cuprate Layers Electrons and OffDiagonal LongRange Order
260
Harmonic Polynomials Hyperspherical Harmonics and Sturmians
261
Generalized angular momentum
267
The standard tree
273
Gegenbauer polynomials
280
The manycenter oneelectron problem
286
Generalized Sturmians
293
Intermediate Exciton Theory for the Electronic Spectra
297
Sturmian Basis Sets for Atomic and Molecular Calculations
300
W P Reinhardt and H Perry
305
Further Remarks and Conclusions
313
The Mathematical Problem
319
Eigenvalue Determination
325
The Tunneling Problem
331
Discussion
333
Number Analysis
341
Molecular Structure and Matrix Manipulation
349
Acknowledgment
367
Discussion
369
BrillouinWigner Perturbation Theory and the ManyBody Problem
426
S R Gwaltney G J O Beran and M HeadGordon
433
Summary
438
Examples
441
Excited States?
449
Potential Energy Surfaces
452
R McWeeny
459
G Berthier M Defranceschi and C Le Bris
467
Symmetry Considerations
470
Acknowledgments
480
References
484
Geometric Formulation
490
Reduction and Invariant Subspaces
504
Method Evaluation
505
Spin Labels
515
Densities
519
O Dolgounitcheva V G Zakrzewski and J V Ortiz
525
Summary
535
Results
548
Conclusions
552
lonization of WatsonCrick Base Pairs
559
Kh Order Approximations for States
563
Cationization of WatsonCrick Base Pairs
567
Conclusions
576
The Fundamental Optimization Theorem
579
Concluding Remarks
582
References
584
A J Thakkar and T Koga Analytical HartreeFock Wave Functions for Atoms and Ions
587
Singlezeta Wave Functions
588
First the Elementary Approach 680
589
Doublezeta Wave Functions
590
Near HartreeFock Wave Functions
591
Heavy Atoms
595
Other Recent Work
596
Summary
597
References
598
E dementi and G Corongiu The Origin of the Molecular Atomization Energy Explained with the HF and HFCC Models
601
Introduction
602
Scaling the HartreeFock Energy
603
Analyses of the Correlation Energy from Experiments and HF Computations
604
Hydrogen Bonding Detour to DNArt
607
The Scaling Factor for Atomic Systems
608
Scaling Factor for an Atom in a Molecular System
610
Validation of the Molecular Scaling Functional
612
The Correlation Energy from HFCC and HF Computations
614
Validation of the Decomposition Ec Za Eca +AEC
616
Van der Waals Interactions
617
A Final Word
618
Conclusions
619
Acknowledgment
620
References
627
P Politzer Some Exact Energy Relationships
631
Molecular Energies
632
Interaction Energies
635
Discussion and Summary
636
Classical Orbits of Valence Electrons in Atoms
640
Effective OneElectron Potential in Atoms
647
Conclusion
651
Conclusion
660
Contour Integration
665
Index 695
675
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