Quantum Systems in Chemistry and Physics: Progress in Methods and Applications

✍ Scribed by Erkki J. Brändas (auth.), Kiyoshi Nishikawa, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio, Piotr Piecuch (eds.)

• Publisher: Springer Netherlands
• Year: 2012
• Tongue: English
• Leaves: 573
• Series: Progress in Theoretical Chemistry and Physics 26
• Edition: 1
• Category: Library

✦ Synopsis

Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is a collection of 33 selected papers from the scientific contributions presented at the 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), held at Ishikawa Prefecture Museum of Art in Kanazawa, Japan, from September 11th to 17th, 2011.
The 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 physics, chemistry, and biology. The breadth and depth of the scientific topics discussed during QSCP-XVI appears in the classification of the contributions in six parts:

I. Fundamental Theory
II. Molecular Processes
III. Molecular Structure
IV. Molecular Properties
V. Condensed Matter
VI. Biosystems.

Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is written for advanced graduate students as well as for professionals in theoretical chemical physics and physical chemistry. The book covers current scientific topics in molecular, nano, material, and bio sciences and provides insights into methodological developments and applications of quantum theory in physics, chemistry, and biology that have become feasible at end of 2011.

✦ Table of Contents

Front Matter....Pages i-xxi
Front Matter....Pages 1-1
The Relativistic Kepler Problem and Gödel’s Paradox....Pages 3-22
The Dirac Electron: Spin, Zitterbewegung , the Compton Wavelength, and the Kinetic Foundation of Rest Mass....Pages 23-46
Molecular Parity Violation and Chirality: The Asymmetry of Life and the Symmetry Violations in Physics....Pages 47-76
Front Matter....Pages 77-77
Application of Density Matrix Methods to Ultrafast Processes....Pages 79-108
Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models....Pages 109-120
Laser-Induced Electronic and Nuclear Coherent Motions in Chiral Aromatic Molecules....Pages 121-148
Simulation of Nuclear Dynamics of C 60 : From Vibrational Excitation by Near-IR Femtosecond Laser Pulses to Subsequent Nanosecond Rearrangement and Fragmentation....Pages 149-177
Systematics and Prediction in Franck-Condon Factors....Pages 179-191
Electron Momentum Distribution and Atomic Collisions....Pages 193-205
Ab Initio Path Integral Molecular Dynamics Simulations of F 2 H − and F 2 H 3 + ....Pages 207-216
Relativistic Energy Approach to Cooperative Electron-γ-Nuclear Processes: NEET Effect....Pages 217-229
Advanced Relativistic Energy Approach to Radiative Decay Processes in Multielectron Atoms and Multicharged Ions....Pages 231-252
Front Matter....Pages 253-253
Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method....Pages 255-274
Description of Core-Ionized and Core-Excited States by Density Functional Theory and Time-Dependent Density Functional Theory....Pages 275-308
Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory....Pages 309-320
Ab initio Study of the Potential Energy Surface and Stability of the Li 2 + (X 2 Σ g + ) Alkali Dimer in Interaction with a Xenon Atom....Pages 321-330
Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters....Pages 331-344
Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems....Pages 345-359
Front Matter....Pages 361-361
DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts....Pages 363-375
Luminescence Wavelengths and Energy Level Structure of Dinuclear Copper Complexes and Related Metal Complexes....Pages 377-392
Front Matter....Pages 361-361
Valence XPS, IR, and Solution 13 C NMR Spectral Analysis of Representative Polymers by Quantum Chemical Calculations....Pages 393-403
Front Matter....Pages 405-405
Quantum Decoherence at the Femtosecond Level in Liquids and Solids Observed by Neutron Compton Scattering....Pages 407-425
Variational Path Integral Molecular Dynamics Study of Small Para-Hydrogen Clusters....Pages 427-436
Origin of Antiferromagnetism in Molecular and Periodic Systems in the Original Kohn–Sham Local Density Approximation....Pages 437-447
Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory....Pages 449-460
Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism....Pages 461-473
Depth Profile Assignments of nm and μm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr + Beam Bombardment....Pages 475-485
Front Matter....Pages 487-487
Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment....Pages 489-502
Free Energy of Cell-Penetrating Peptide through Lipid Bilayer Membrane: Coarse-Grained Model Simulation....Pages 503-511
Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the Cu A Site in Cytochrome c Oxidase....Pages 513-524
The Potentials of the Atoms around Mg 2+ in the H-ras GTP and GDP Complexes....Pages 525-543
Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione....Pages 545-553
Designing the Binding Surface of Proteins to Construct Nano-fibers....Pages 555-567
Back Matter....Pages 569-572

✦ Subjects

Theoretical and Computational Chemistry;Physical Chemistry;Quantum Physics;Condensed Matter Physics