Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Lwdin, Volume 3

Front Cover
Erkki J. Brndas, Eugene S. Kryachko
Springer Science & Business Media, Nov 30, 2004 - Science - 677 pages

Per-Olov Lwdin'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 Lwdin. 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. The volumes will be accessible to all levels, from students, PhD students, and postdocs to their supervisors.

 

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Contents

G G Hall
1
Independent Particle Models 372
3
Macroscopic Quantum Tunneling a Natural OrbitalOccupation
5
Hermitian quantum mechanics 26
7
The Swedish Doorman Poem by W Shull
14
Conclusions
16
R G Woolley and B T Sutclife
21
Lowdins Definition of a Molecule
27
Acknowledgements
320
Malli
323
Discontinuous Derivative Problem
327
The Tunneling Problem
331
SgBr and SgBr
337
Number Analysis
341
Molecular Structure and Matrix Manipulation
349
RfCl4
352

One and Two Particle States
30
Conclusions
31
Symmetry in the Coulomb Hamiltonian
36
Conclusions
41
The Born Oppenheimer Approximation and the Potential Energy
52
Problems in Two Space Variables
54
Complex Extensions of Some Real Lie Algebras
61
Dedication
62
Lie Symmetry and the Geometric Phase effect in JahnTeller Systems
63
R Kibler and M Daoud
67
HF Equations and Thouless Stability Conditions
75
A General Supersymmetric Hamiltonian
77
Excited States? 449
81
A Fractional Supersymmetric Oscillator
83
Classification of BrokenSymmetry Solutions
85
Differential Realizations
86
Symmetry Restricted HF Equations and Stability Conditions
92
A Nicolaides
93
Definition of the Atomic SpectralProduct Basis
99
The Interaction of the ElectroMagnetic Field with HighN Rydberg
100
Applications
106
R Lefebvre and B Stern
107
Concluding Remarks
113
Conclusion
114
E Alon and L S Cederbaum
117
Concluding Remarks
123
The OneParticle OpenShell Green Function
124
Acknowledgments
126
P R Surjdn and A Szabados
129
B SpinIndependent Matrix Elements
130
SymmetryBased Factorization of the OSGF
132
Scattering from OpenShell ManyBody Targets
139
F A Matsen
141
Triplet States
145
Analytical Continuation of the OSGF
147
Using Noncanonical Orbital Energies in MBPT
149
References
153
Lindgren
154
Catalysis
161
Perturbation Corrections to Ionization Energies
168
The Spin Projection Operator
171
The Crossed Beam Experiment
174
References 114
175
Conclusions
177
G Kaplan
183
QuantumClassical Reduction of the Dynamical Operator
184
Mayer and A Hamza
187
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
The Expectation Value of the Electric Field at the Nuclei of a Molecule
201
Some Contradictions with the Concept of Particle Identity and Their
204
Conclusion
207
Field Energy Density
213
Comparison Between the ManyBody Perturbative and GreensFunction
215
Srivastava
221
MBPT Treatment of a Single Electron Outside Closed Shells
225
Computations
228
The Propagator or GreensFunction Method
235
Summary and Conclusion
241
S Larsson
247
Conclusions
253
Conclusion
254
Earlier and More Recent Formulations
258
Cuprate Layers Electrons and OffDiagonal LongRange Order
260
Avery
261
Illustration to Some of the Latest Achievements
266
Generalized angular momentum
267
R Krems and A Dalgarno
273
Gegenbauer polynomials
280
Collisions of SMolecules and 2SAtoms Without Hyperfine Interaction
282
The manycenter oneelectron problem
286
base stacks
288
Summary
290
References
294
Preliminaries
297
Sturmian Basis Sets for Atomic and Molecular Calculations
300
The TwoState Model of SIN
303
W P Reinhardt and H Perry
305
Further Remarks and Conclusions
313
The ManyState Model of SAI
314
coherent states and natural orbitals
319
Conclusions
359
Acknowledgment
367
Discussion
369
The Intermediate Hamiltonian Method
372
IPM Wavefunctions with the Correct Symmetries
377
Superheavy Elements
389
The Generalized Multistructural Wave Function GMS
390
Tishchenko E S Kryachko and M T Nguyen
393
Extending the Concept of Chemical Bond
399
Summary and Conclusion
400
Goidenko and L Labzowsky
406
Hubac and S Wilson
407
Reactions of Nitrous Oxide with Lithium and Copper
408
Conclusion
419
B Roos P A Malmqvist and L Cagliardi
425
BrillouinWigner Perturbation Theory and the ManyBody Problem
426
R Gwaltney G J O Beran and M HeadGordon
433
De Facto Apparently Irreversible Molecular Dynamics
434
Summary
438
Examples
441
Molecular Chirality and de lege Parity Violation Space Reflection
448
Conclusions
451
Potential Energy Surfaces
452
R McWeeny
459
A Personal Recollection
464
G Berthier M Defranceschi and C Le Bris
467
Symmetry Considerations
470
Acknowledgement 391
471
J P Dahl
474
F J Luque A BidonChanal J MunozMuriedas I Soteras C Curutchet
475
Acknowledgments
480
References
484
Application of Fractional Models in Drug Design
489
Geometric Formulation
491
Integral Equations for Functions Amt and BmT
504
Method Evaluation
505
Spin Labels
515
Acknowledgments
518
Densities
519
O Dolgounitcheva V G Zakrzewski and J V Ortiz
525
The Method
531
Details of Calculations
535
Appendix
537
S Mahalakshmi and D L Yeager
547
Conclusion
550
Results and Discussion 529
551
J Bertran M Noguera and M Sodupe
557
Summary and Conclusions
559
K1 Order Approximations for States
563
Theoretical Procedures
565
Cationization of WatsonCrick Base Pairs
567
Trends in RX Bond Dissociation Energies in ClosedShell Systems
571
Conclusions
576
Conclusions
578
The Fundamental Optimization Theorem
579
Microsolvation
584
A J Thakkar and T Koga
587
Sequential Monte
591
Heavy Atoms
595
E dementi and G Corongiu
601
The WeylWigner Representation 240
606
Hydrogen Bonding Detour to DNArt
607
The Scaling Factor for Atomic Systems
608
Aziridine Isotope Effects
609
The Correlation Energy from HFCC and HF Computations
614
Acknowledgments
619
Acknowledgment
620
Results and Discussion
622
References
627
N Ostrovsky
631
Interaction Energies
635
Discussion and Summary
636
The role of the olefin on the catalytic activity and regioselectivity
637
Classical Orbits of Valence Electrons in Atoms
640
Effective OneElectron Potential in Atoms
647
Conclusion
651
Some Pertinent Problems Solved Long Ago or Just Recently
653
Conclusion
660
Notes
662
Contour Integration
665
Index
671
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