Elsevier S & T

Advances in Quantum Chemistry: A Tribute Volume in Honour of Professor Osvaldo Goscinski

Brandas, Erkki J.; Kryacho, Eugene

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Table of contents
  • Contentsv
  • Contributorsxiii
  • Prefacexvii
  • To My Colleaguesxix
  • List of Publications of Osvaldo Goscinskixxiii
  • Development of Chiral Catalysts for Stereoselective Synthesis by Deprotonations - Experimentation in1
  • 1. Preamble1
  • 2. Introduction3
  • 3. Chiral lithium amides5
  • 4. Activated complexes in the epoxide deprotonations7
  • 5. Computational and experimental stereoselectivity9
  • 6. Origin of stereoselectivity13
  • 7. Search for more stereoselective chiral lithium amides14
  • 8. Catalytic stereoselective deprotonations16
  • Acknowledgements21
  • References21
  • Proton Insertion in Polycrystalline WO3 Studied with Electron Spectroscopy and Semi-empirical Calcul23
  • 1. Introduction24
  • 2. Experimental methods25
  • 3. Theoretical methods26
  • 4. Results27
  • 5. Discussion32
  • 6. Conclusions35
  • Acknowledgements35
  • References35
  • On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of P37
  • 1. Introduction38
  • 2. Details of the calculations40
  • 3. Results41
  • 4. Conclusions48
  • Acknowledgements48
  • References49
  • Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water?51
  • 1. Introduction51
  • 2. Methods53
  • 3. Results57
  • 4. Final remarks and conclusions61
  • Acknowledgements61
  • References62
  • Validation of the Applicability of Force Fields to Reproduce Ab Initio Noncovalent Interactions Invo65
  • 1. Introduction66
  • 2. CHARMm force field67
  • 3. Validation strategies69
  • 4. Results and discussion75
  • 5. Conclusion91
  • Acknowledgements91
  • References91
  • Are Jordan Blocks Necessary for the Interpretation of Dynamical Processes in Nature?93
  • 1. Introduction93
  • 2. Hamiltonian level95
  • 3. Liouvillian level98
  • 4. Conclusions102
  • Acknowledgements103
  • Appendix A. Properties of reduced density matrices103
  • References106
  • Antisymmetrized Geminal Power Coherent States107
  • 1. Introduction107
  • 2. Lie algebras111
  • 3. One-particle groups112
  • 4. Coherent states115
  • 5. Summary and discussion124
  • Appendix A. AGP states125
  • References126
  • Current Methods for Coulomb Few-Body Problems129
  • 1. Introduction130
  • 2. Basis wavefunctions131
  • 3. Kinetic energy134
  • 4. Matrix elements138
  • 5. Four-body exponentially correlated wavefunctions143
  • 6. Three-body exponentially correlated wavefunctions145
  • 7. Correlated Gaussian wavefunctions146
  • 8. Hylleraas methods146
  • 9. Other methods148
  • Acknowledgements149
  • Appendix A. Angular momentum identities149
  • Appendix B. Differential properties of the Yll0 LM150
  • References153
  • Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculati157
  • 1. Introduction157
  • 2. Generalized Sturmians160
  • 3. Potential-weighted orthonormality relations161
  • 4. The generalized Sturmian secular equations162
  • 5. Atomic calculations162
  • 6. The generalized Slater–Condon rules166
  • 7. The first-order density matrix168
  • 8. Natural orbitals169
  • 9. Atoms in strong external fields; polarizabilities171
  • 10. Concluding remarks174
  • References174
  • Electric Field Gradient Effects on Magnetic Susceptibility177
  • 1. Introduction177
  • 2. The expectation value of the electronic moments in a molecule179
  • 3. Response tensors by continuous transformation of the origin of the current density182
  • 4. Polarizabilities of susceptibility in different coordinate systems183
  • Acknowledgements189
  • References189
  • Singularity Structure of Møller–Plesset Perturbation Theory193
  • 1. Introduction194
  • 2. Functional analysis of the energy195
  • 3. Extracting singularity structure from perturbation series199
  • 4. Examples201
  • 5. Discussion205
  • References206
  • Approximate Inclusion of the T 3 and R 3 Operators in the Equation-of-motion Coupled-cluster Method209
  • 1. Introduction209
  • 2. Theory210
  • 3. Approximate variants212
  • 4. Results and discussion216
  • 5. Conclusions221
  • Acknowledgements221
  • References221
  • Operator Algebra: From Franck–Condon to Floquet Theory223
  • 1. Introduction223
  • 2. Franck–Condon factors and ladder operators224
  • 3. The Lie algebraic approach to the Franck–Condon integral226
  • 4. The Lie algebraic approach to the Morse oscillator227
  • 5. The Franck–Condon overlap and squeezed states230
  • 6. Operator algebra and Floquet states232
  • 7. The Lie algebraic approach to Floquet quasi-energies235
  • 8. Discussion237
  • Acknowledgements237
  • References237
  • On the Alleged Nonlocal and Topological Nature of the Molecular Aharonov–Bohm Effect239
  • 1. Introduction239
  • 2. Locality and topology241
  • 3. Preferred gauge243
  • 4. Aharonov–Casher analogue249
  • 5. Conclusions250
  • Acknowledgements251
  • References251
  • Calculation of Cross Sections in Electron-Nuclear Dynamics253
  • 1. Introduction254
  • 2. Minimal electron-nuclear dynamics255
  • 3. END trajectories257
  • 4. Overview of results261
  • 5. Conclusions272
  • References273
  • Generalized Electronic Diabatic Ansatz: A Post-Born–Oppenheimer Approach to Electronuclear Dynamic275
  • 1. Introduction276
  • 2. GED ansatz276
  • 3. Post-BO scheme: process description279
  • 4. Discussion287
  • Acknowledgements290
  • References291
  • The Quantum–Classical Density Operator for Electronically Excited Molecular Systems293
  • 1. Introduction294
  • 2. The coupled quantum–classical description295
  • 3. Approximations for short wavelengths297
  • 4. Numerical propagation method300
  • 5. Model calculations303
  • 6. Reduced density matrices for dissipative dynamics309
  • 7. Conclusion312
  • Acknowledgements313
  • References313
  • The Generator Coordinate Method for Atomic and Molecular Systems: Revision and Further Developments315
  • Preface: memories315
  • 1. Introduction316
  • 2. The generator coordinate method [3]317
  • 3. An example of analytical solution for the hydrogen atom [8]318
  • 4. Further developments for simple systems319
  • 5. Discretization techniques [12]323
  • 6. The generator coordinate Hartree–Fock method [10]323
  • 7. A connection between GCM and DFT326
  • 8. Conclusions328
  • Acknowledgements328
  • References329
  • Hybrid Quantum/Classical Dynamics Using Bohmian Trajectories331
  • 1. Introduction332
  • 2. De Broglie–Bohm formulation of quantum mechanics333
  • 3. From the de Broglie–Bohm formulation to the MQCB method334
  • 4. Structure of the MQCB equations: initial conditions, reversibility and observables339
  • 5. An illustrative example: molecule–surface scattering340
  • 6. Conclusions345
  • Acknowledgements346
  • References346
  • The Hückel Model of Polyacetylene Revisited: Asymptotic Analysis of Peierls Instability347
  • 1. Introduction348
  • 2. The Hückel model for alternating one-dimensional polyenes348
  • 3. Perturbation expansion355
  • 4. Discussion and conclusions360
  • Acknowledgements361
  • Appendix A. The elliptic integral of second kind361
  • Appendix B. The roots of equation (25)362
  • Appendix C. Asymptotic behaviour of the sums364
  • Appendix D. Derivation of equations (48) and (49)366
  • Appendix E. Analysis of the first-order perturbation energy367
  • References368
  • Conjugated Polymers in External DC Fields369
  • 1. Introduction369
  • 2. General considerations and a simple Hückel-like model372
  • 3. A first-principles method for polymers383
  • 4. Conclusions391
  • Acknowledgements391
  • References392
  • Atoms, Molecules, Crystals and Nanotubes in Laser Fields: From Dynamical Symmetry to Selective...393
  • 1. Introduction394
  • 2. On quantum rings and symmetric molecules in circularly polarized laser fields394
  • 3. Thin crystals in circularly polarized laser fields397
  • 4. Nanotubes in circularly polarized laser fields401
  • 5. Selection rules for the high-order harmonic generation spectra404
  • 6. High-order harmonic generation of soft X-rays by carbon nanotubes409
  • 7. Summary and conclusions419
  • Acknowledgements420
  • References420
  • Small Gold Clusters Au5<n< 8 and Their Cationic and Anionic Cousins423
  • 1. A short excursion to gold and alchemy423
  • 2. 2D–3D transition in small neutral, cationic and anionic gold clusters: early views426
  • 3. Computational framework428
  • 4. Five atoms of gold429
  • 5. Six atoms of gold437
  • 6. Seven gold atoms441
  • 7. Eight gold atoms449
  • 8. The low-energy section of the PES of Au9456
  • 9. Summary and outlook458
  • Acknowledgements460
  • References and notes460
  • Positron–Electron Annihilation in Hydrogen–Antihydrogen Collisions465
  • 1. Introduction465
  • 2. Leptonic annihilation in the hydrogen–antihydrogen system467
  • 3. Numerical results474
  • 4. Conclusions477
  • Acknowledgements479
  • References479
  • Index481
Book details
  • Vendor Elsevier S & T
  • SKU 9780120348473
  • ISBN-13 9780080560625
  • Author Brandas, Erkki J.; Kryacho, Eugene
  • Category Science
  • Subject Physical & Theoretical

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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area.
Volume 47 is a tribute in honor of Professor Osvaldo Goscinski. The volume will look at the accomplishments of a man who has led a remarkable development within the field and developed and strengthened scientific networks in Quantum Chemistry and Chemical Physics.

* Provides a tribute in honor of Professor Osvaldo Goscinski, a man who has led a remarkable development within the field