Advances in the Theory of Quantum Systems in Chemistry and Physics

Front Matter....Pages i-xxii
Front Matter....Pages 1-1
Time Asymmetry and the Evolution of Physical Laws....Pages 3-34
Front Matter....Pages 35-35
Spatially-Dependent-Mass Schrödinger Equations with Morse Oscillator Eigenvalues: Isospectral Potentials and Factorization Operators....Pages 37-50
Relativistic Theory of Cooperative Muon – γ-Nuclear Processes: Negative Muon Capture and Metastable Nucleus Discharge....Pages 51-68
Front Matter....Pages 69-69
Two-Range Addition Theorem for Coulomb Sturmians....Pages 71-81
Why Specific ETOs are Advantageous for NMR and Molecular Interactions....Pages 83-102
Progress in Hylleraas-CI Calculations on Boron....Pages 103-117
Structural and Electronic Properties of Po under Hydrostatic Pressure....Pages 119-127
Complexity Analysis of the Hydrogenic Spectrum in Strong Fields....Pages 129-136
Front Matter....Pages 137-137
Atomic Density Functions: Atomic Physics Calculations Analyzed with Methods from Quantum Chemistry....Pages 139-171
Understanding Maximum Probability Domains with Simple Models....Pages 173-184
Density Scaling for Excited States....Pages 185-197
Finite Element Method in Density Functional Theory Electronic Structure Calculations....Pages 199-217
Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results....Pages 219-248
Multiparticle Distribution of Fermi Gas System in Any Dimension....Pages 249-266
Front Matter....Pages 267-267
Hierarchical Effective-Mode Approach for Extended Molecular Systems....Pages 269-283
Short-Time Dynamics Through Conical Intersections in Macrosystems: Quadratic Coupling Extension....Pages 285-297
Theoretical Methods for Nonadiabatic Dynamics “on the fly” in Complex Systems and its Control by Laser Fields....Pages 299-325
A Survey on Reptation Quantum Monte Carlo....Pages 327-342
Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n →π ∗ (CO) Transition in Acrolein....Pages 343-351
Front Matter....Pages 353-353
Analysis of the Charge Transfer Mechanism in Ion-Molecule Collisions....Pages 355-367
Front Matter....Pages 353-353
Recombination by Electron Capture in the Interstellar Medium....Pages 369-379
Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method....Pages 381-394
Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation....Pages 395-403
Radial Coupling and Adiabatic Correction for the LiRb Molecule....Pages 405-430
Front Matter....Pages 431-431
Theoretical Studies on Metal-Containing Artificial DNA Bases....Pages 433-460
Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations....Pages 461-480
Anti-adiabatic State: Ground Electronic State of Superconductors....Pages 481-510
Centre-of-Mass Separation in Quantum Mechanics: Implications for the Many-Body Treatment in Quantum Chemistry and Solid State Physics....Pages 511-552
Delocalization Effects in Pristine and Oxidized Graphene Substrates....Pages 553-569
20-Nanogold Au 20 ( T d ) and Low-Energy Hollow Cages: Void Reactivity....Pages 571-598
A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations....Pages 599-610
A Review of Bonding in Dendrimers and Nano-Tubes....Pages 611-623
Back Matter....Pages 625-629