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 - Science - 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.
 

Contents

H Shull
1
Notes 662
2
Macroscopic Quantum Tunneling a Natural OrbitalOccupation
5
The Kind and Personal Influence of PerOlov Löwdin
14
section measurements
19
Notes 690
22
Hermitian quantum mechanics
26
Löwdins Definition of a Molecule
27
Discussion
379
The Generalized Multistructural Wave Function GMS
390
Conclusions
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 Å Malmqvist and L Cagliardi
425
BrillouinWigner Perturbation Theory and the ManyBody Problem
426

References
32
E R Scerri
34
Conclusions 177
36
The Born Oppenheimer Approximation and the Potential Energy
52
Linear JahnTeller Systems
54
References 692
63
Stuber and J Paldus
67
Löwdins Remarks on the Aufbau Principle and a Philosophers
68
HF Equations and Thouless Stability Conditions
75
Index 695
81
Classification of BrokenSymmetry Solutions
85
Symmetry Restricted HF Equations and Stability Conditions
92
Applications
106
O 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
What do the terms Ab Initio and First Principles Really Mean
151
Multichannel QuantumClassical Diffusion Equations 181
155
Catalysis
161
The Spin Projection Operator
171
The Crossed Beam Experiment
174
The Pauli Exclusive Principle SpinStatistics Connection
183
QuantumClassical Reduction of the Dynamical Operator
184
Parastatistics and Statistics of Quasiparticles in a Periodical Lattice
190
QuantumClassical Reduction of the Relaxation Operator
192
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
Computations
228
Conclusion
235
J P Dahl
237
P Fulde
241
PhaseSpace Dynamics
244
Generalized PositionSpace Densities
246
Examples
247
A Nicolaides
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
Essentials of the SSA for the Calculation and Use of Correlated
282
The manycenter oneelectron problem
286
References
294
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
coherent states and natural orbitals
319
Discontinuous Derivative Problem
327
The Tunneling Problem
331
Number Analysis
341
Molecular Structure and Matrix Manipulation
349
Acknowledgment
367
Discussion
369
Independent Particle Models
372
Mühlhäuser and S D Peyerimhoff
377
S R Gwaltney G J O Beran and M HeadGordon
433
Summary
438
Examples
441
Excited States?
449
Potential Energy Surfaces
452
105
456
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
R Lefebvre and B Stern
516
Densities
519
O Dolgounitcheva V G Zakrzewski and J V Ortiz
525
Summary
535
Results
548
Conclusions
552
Ionization of WatsonCrick Base Pairs
559
The Multichannel Wave Function of the Hydrogen Atom
560
Kth 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 Clementi 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
Comparison of Analytic Perturbative Results and Numerical
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 +4Ec
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
Dedication
653
Conclusion
660
Contour Integration
665
Index 695
675
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