Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin, Volume 2Erkki Brändas, Eugene S. Kryachko 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
E Narevicius and N Moiseyev | 1 |
Parastatistics and Statistics of Quasiparticles in a Periodical Lattice | 2 |
Non Hermitian Adiabatic Theory | 8 |
The Swedish Doorman Poem by W Shull | 14 |
Physical Phenomena Explained by Non Hermitian Quantum | 15 |
Numerical Calculations 147 | 17 |
R G Woolley and B T Sutcliffe | 21 |
Hermitian quantum mechanics | 26 |
Extending the Concept of Chemical Bond | 399 |
Hubac and S Wilson | 407 |
Reactions of Nitrous Oxide with Lithium and Copper | 408 |
Epilogue | 414 |
Dedication 653 | 415 |
F A Matsen | 421 |
BrillouinWigner Perturbation Theory and the ManyBody Problem | 426 |
The CuO Molecule | 427 |
Löwdins Definition of a Molecule | 27 |
References | 32 |
Symmetry in the Coulomb Hamiltonian | 36 |
The Born Oppenheimer Approximation and the Potential Energy | 52 |
Linear JahnTeller Systems | 54 |
Dedication | 62 |
Lie Symmetry and the Geometric Phase effect in JahnTeller Systems | 63 |
Concluding remarks | 85 |
systems | 98 |
Comparison of Analytic Perturbative Results and Numerical | 112 |
O E Alon and L S Cederbaum | 117 |
SymmetryBased Factorization of the OSGF | 132 |
Analytical Continuation of the OSGF | 147 |
Results | 148 |
Conclusion | 159 |
Catalysis | 161 |
The Spin Projection Operator | 171 |
The Crossed Beam Experiment | 174 |
Multichannel QuantumClassical Diffusion Equations | 181 |
Historical Survey SpinStatistics Connection | 184 |
b Adibatic case | 187 |
TwoChannel Diffusion Equations in the Diabatic Case | 195 |
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 |
Application | 228 |
Conclusion | 235 |
J P Dahl | 237 |
P Fulde | 241 |
PhaseSpace Dynamics | 244 |
Examples | 247 |
Gaussian Wave Packet in One Dimension | 250 |
Conclusions | 253 |
Discussion | 258 |
Cuprate Layers Electrons and OffDiagonal LongRange Order | 260 |
The Origin of the Spin Gap and MetalInsulator Transitions | 267 |
Introduction | 273 |
The Negative Factor Counting Method in Its Simple Form | 280 |
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 |
Talman and R | 317 |
coherent states and natural orbitals | 319 |
Numerical Solution | 323 |
The Tunneling Problem | 331 |
Discussion | 333 |
Macroscopic Quantum Tunneling a Natural OrbitalOccupation | 341 |
Model Studies of the Electrophilic Substitution of Methane with | 349 |
Acknowledgment | 367 |
Discussion | 369 |
References | 372 |
Constructing Wavefunctions Simultaneously Satisfying Permutation | 375 |
Mühlhäuser and S D Peyerimhoff | 377 |
Results and Discussion 643 | 381 |
Summary and Conclusion | 390 |
Concluding Remarks | 391 |
Metal Atoms as Reducing Agents | 396 |
S R Gwaltney G J O Beran and M HeadGordon | 433 |
Examples | 441 |
Density Functional Theory Performance in MetalContaining | 443 |
Excited States? | 449 |
Binding Energies | 458 |
R McWeeny | 459 |
G Berthier M Defranceschi and C Le Bris | 467 |
Symmetry Considerations | 470 |
Acknowledgments | 480 |
References | 484 |
Geometric Formulation | 491 |
Reduction and Invariant Subspaces | 504 |
Method Evaluation | 505 |
References | 519 |
O Dolgounitcheva V G Zakrzewski and J V Ortiz | 525 |
Appendix | 537 |
Conclusion | 550 |
Conclusions | 552 |
Ionization of WatsonCrick Base Pairs | 559 |
Kth Order Approximations for States | 563 |
Cationization of WatsonCrick Base Pairs | 567 |
Conclusions | 576 |
The Fundamental Optimization Theorem | 579 |
E S Kryachko | 583 |
Singlezeta Wave Functions | 588 |
Doublezeta Wave Functions | 590 |
Tautomeric Mispairings in the GC Base Pair | 591 |
Heavy Atoms | 595 |
Other Recent Work | 596 |
Summary | 597 |
References | 598 |
Preopening of the AT Base Pair | 600 |
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 |
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 +4Ec | 616 |
Van der Waals Interactions | 617 |
A Final Word | 618 |
Conclusions | 619 |
Acknowledgment | 620 |
Bendazzoli | 626 |
References | 627 |
N Ostrovsky | 631 |
Molecular Energies | 632 |
Interaction Energies | 635 |
Discussion and Summary | 636 |
References | 637 |
J Maruani A I Kuleff Ya I Delchev and C Bonnelle Shell Effects in the Relaxation Energy of 1sCore Ionization of Atoms from He through Xe | 639 |
Classical Orbits of Valence Electrons in Atoms | 640 |
Computational Methodology | 642 |
Effective OneElectron Potential in Atoms | 647 |
Second Order Properties in Tensor Product Space by CI | 657 |
Conclusion | 660 |
| 670 | |
| 672 | |
What do the terms Ab Initio and First Principles Really Mean | 679 |
Choice of Basis Set | 685 |
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Common terms and phrases
adiabatic approximation atoms basis Bose-Einstein condensate Bosons Brändas calculations Chem chemical reactions classical coefficient collision complex computed condensate configuration coordinates correlation corresponding Coulomb coupling cuprates defined degeneracy degenerate density matrix density operator diagonal diffusion disordered chain doping dynamics Dyson equation eigenvalue electronic wave electrophiles excited exciton field Figure frequency ground H₂ Hamiltonian density Hermitian hopping conductivity initio interaction kcal kcal mol¹ kinetic Kryachko Lett linear Löwdin macroscopic many-body matrix elements methane Moiseyev molecular molecules multichannel nuclear nuclei obtained occupation numbers one-particle open-shell orbitals oscillator OSGF pair parameters Phys physical potential energy surface problem Quantum Chemistry quantum mechanics rate constant representation resonance Schrödinger Schrödinger equation self-energy shown single particle spin gap spin-irreducible standard GF structure superconductive symmetry targets theory transformation transition tunneling variables vector vibrational wave function wavefunction