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

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Erkki J. Brändas, Eugene S. Kryachko
Springer Science & Business Media, Mar 9, 2013 - Science - 677 pages
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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. 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 Sutcliffe
21
One and Two Particle States
30
A C Nascimento and A G H Barbosa
371
IPM Wavefunctions with the Correct Symmetries
377
method
382
The Generalized Multistructural Wave Function GMS
390
O Tishchenko E S Kryachko and M T Nguyen
393
Extending the Concept of Chemical Bond
399
Summary and conclusion
400
QED Effects in Heavy Elements
407

The Spectrum of the Coulomb Hamiltonian
31
Conclusions
41
The Born Oppenheimer Approximation and the Potential Energy
52
Complex Extensions of Some Real Lie Algebras
61
Dedication
62
Lie Symmetry and the Geometric Phase effect in JahnTeller Systems
63
Stuber and J Paldus
68
HF Equations and Thouless Stability Conditions
75
A General Supersymmetric Hamiltonian
77
Excited States? 449
81
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
O E Alon and L S Cederbaum
117
Concluding Remarks
123
Acknowledgments
126
P R Surján and A Szabados
129
A Transformation Properties of the Unitary Group Generators 128
130
SymmetryBased Factorization of the OSGF
132
F A Matsen
141
Triplet States
145
Analytical Continuation of the OSGF
147
Using Noncanonical Orbital Energies in MBPT
149
Catalysis
161
Perturbation Corrections to Ionization Energies
168
The Spin Projection Operator
171
The Crossed Beam Experiment
174
References 114
175
Conclusions
177
The Pauli Exclusive Principle SpinStatistics Connection
183
QuantumClassical Reduction of the Dynamical Operator
184
Mayer and A Hamza
186
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
Computations
228
The Propagator or GreensFunction Method
235
J P Dahl
237
P Fulde
241
Generalized PositionSpace Densities
246
Pairing
249
Excitation Spectra
250
References 63
254
J Dunne and E J Brändas
257
Earlier and More Recent Formulations
258
J Avery
261
Te for Superconducting Cuprates
264
Generalized angular momentum
267
J J Ladik
271
R Krems and A Dalgarno
273
Gegenbauer polynomials
280
Collisions of XMolecules and SAtoms with Hyperfine Interaction
286
References
294
Intermediate Exciton Theory for the Electronic Spectra
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
Conclusions
319
Malli
322
Discontinuous Derivative Problem
327
The Tunneling Problem
331
SgBr and SgBr
337
Number Analysis
341
Molecular Structure and Matrix Manipulation
349
Relativistic DirackFock SCF Calculations for Molecules
352
Conclusions
359
Discussion
369
Reactions of Nitrous Oxide with Lithium and Copper
408
Acknowledgements
420
B Roos PA Malmqvist and L Cagliardi
425
BrillouinWigner Perturbation Theory and the ManyBody Problem
426
S 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
PhaseSpace Dynamics 244
474
F J Luque A BidonChanal J MuñozMuriedas I Soteras C Curutchet
475
Acknowledgments
480
References
484
Application of Fractional Models in Drug Design
489
Geometric Formulation 496
491
Integral Equations for Functions At and Bt
504
Method Evaluation
505
Spin Labels
515
Acknowledgments
518
Densities
519
e LiH 537
521
O Dolgounitcheva V G Zakrzewski and J V Ortiz
525
The Method
531
Details of Calculations
535
Appendix
537
Summary and Future Work
539
Results and Discussion 529
551
J Bertran M Noguera and M Sodupe
557
R Erdahl
559
References
560
Cationization of WatsonCrick Base Pairs
567
The KSpectrum
573
Trends in RO 3Scission in OpenShell Systems
575
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
Doublezeta Wave Functions
590
Sequential Monte
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
The Scaling Factor for Atomic Systems
608
Aziridine Isotope Effects
609
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 2a Eca +AE
616
Van der Waals Interactions
617
A Final Word
618
Conclusions 619
620
References
627
properties of the model catalysts
628
P Politzer Some Exact Energy Relationships
631
Molecular Energies
632
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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