Advances in the Theory of Quantum Systems in Chemistry and Physics (Progress in Theoretical Chemistry and Physics Book 22)

__Advances in the Theory of Quantum Systems in Chemistry and Physics__ is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. __Advances in the Theory of Quantum Systems in Chemistry and Physics__ is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010. 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 Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarise themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010 The book will contain about 20 selected contributions based on presentations given at the 15th International Workshop on Quantum Systems in Chemistry and Physics, to be held at Cambridge, England, in September 2010 (see http://qscp-xv.ensicaen.fr/). The book will be divided into a few sections, each containing the most relevant papers written by leaders of the respective fields on related topics. They will discuss state-of-the-art developments in the Theory of Quantum Systems in Chemistry and Physics. This is a book of proceedings and its contents will depend on the scientists who will attend