Advances in methods and applications of quantum systems in chemistry, physics, and biology / / edited by Alexander V. Glushkov [and three others]

• Pubblicazione: Cham, Switzerland : , : Springer, , [2021]; ©2021
• Descrizione fisica: 1 online resource (361 pages)
• Disciplina: 539.14
• Soggetto topico: Atomic structure; Chemistry, Physical and theoretical; Molecular structure
• Persona (resp. second.): GlushkovAlexander V.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Intro -- PTCP Aim and Scope -- Progress in Theoretical Chemistry and Physics -- Aim and Scope -- Preface -- Tribute and Recollections -- Stephen Wilson (1950-2020) -- Contents -- Atomic Systems -- Auger Spectroscopy of Multielectron Atoms: Generalized Energy Formalism -- 1 Introduction -- 2 Relativistic Theoretical Method to Computing Auger Decay Energies and Widths in Multielectron Atoms -- 2.1 Auger Decay and an Energy Formalism -- 2.2 The Elements of a Relativistic Many-Body Perturbation Theory and an Optimized One-Quasiparticle Representation -- 3 Auger Spectroscopy of Complex Atomic Systems and Solids: Illustrative Results -- 3.1 Auger Spectroscopy of Neon -- 3.2 Auger Spectroscopy of Some Solids -- 4 Conclusions -- References -- Advanced Relativistic Energy Approach in Electron-Collisional and Radiative Spectroscopy of Ions in Plasmas -- 1 Introduction -- 2 Advanced Relativistic Energy Approach in Electron-Collisional Spectroscopy -- 3 Results and Conclusions -- References -- The Schrödinger Equation with Power Potentials: Exactly-Solvable Problems -- 1 Introduction -- 2 Separability -- 3 Quasi-exact Solutions as an Inverse Problem -- 4 Quasi-exact Solutions as a Polynomial Reduction -- 5 Semi-exactly Solvable Problems -- 6 Final Remarks -- References -- Electron-β-Nuclear Spectroscopy of Atomic Systems and Many-Body Perturbation Theory Approach to Computing β-Decay Parameters -- 1 Introduction -- 1.1 Nuclear Beta Decay: Modern Concepts -- 1.2 Main Characteristics of β-Decay. Classification of β-Transitions -- 2 Theoretical Method. Relativistic Many-Body Perturbation Theory -- 2.1 Determination of the Probability of Beta Decay -- 2.2 Relativistic Many-Body Perturbation Theory -- 3 Results -- 3.1 Characterization of a Number of Allowed Beta Transitions and the Results of Calculating the Characteristics of Beta Decay. ; 3.2 Results of Computing an Effect of Atomic Field Type Choice on the Beta Decay Characteristics -- 3.3 Results of Computing the Fermi Function of β−-Decay with Different Definitions of This Function -- 3.4 An Effect of Accounting for Exchange-Correlation Effects in Wave Functions on the Values of the Integral Fermi Function -- 3.5 An Effect of Accounting the Exchange-Correlation Effects in Wave Functions on the Values of the Fermi Function -- 4 Conclusions -- References -- Relativistic Quantum Chemistry and Spectroscopy of Some Kaonic Atoms: Hyperfine and Strong Interaction Effects -- 1 Introduction -- 2 Relativistic Theory of Kaonic Atoms with Accounting for the Nuclear, Hyperfine and Strong Interaction Effects -- 2.1 The Klein-Gordon-Fock Equation and Electromagnetic Interactions in Kaonic System -- 2.2 Model Approach to Study of the Strong and Hyperfine Interactions in Kaonic Atoms -- 3 Some Results and Conclusions -- 3.1 Spectrum of Kaonic Hydrogen and "Kaonic Hydrogen Puzzle". The Strong Interaction Effects -- 3.2 Spectrum of Kaonic Nitrogen. Hyperfine Structure and Radiative Transitions Probabilities -- References -- Molecular Systems -- Atomic Electric Multipole and Polarizability Models for C6X6 Molecules (X = F, Cl, Br) -- 1 Introduction -- 2 Theoretical Calculations. Definitions of Electrostatic Models and Fitting Methods -- 3 Molecular Properties -- 4 Atomic Multipole Models -- 5 Distributed Polarizability Models -- 6 Conclusion -- References -- A Quasiparticle Fermi-Liquid Density Functional Approach to Atomic and Diatomic Systems: Spectroscopic Factors -- 1 Introduction -- 2 Quasiparticle Fermi-Liquid Density Functional Theory -- 3 Some Illustrative Theoretical Results and Conclusions -- References -- Molecular Photoionization and Photodetachment Cross Sections Based on L2 Basis Sets: Theory and Selected Examples -- 1 Introduction. ; 2 Cross-Section Below and Above the Ionization Limit with a L2 Basis Set -- 2.1 The Basis Sets and the Continuum Problem -- 2.2 Analytical Continuation Procedure and the Photoionization Cross Section -- 2.3 Multipoint Padé Approximants -- 2.4 Selection of the Complex Points zi -- 2.5 Evaluation of Different Sets of GTF in the Convergence of the Photoionization spectra of the 1 1S0 and 2 1S0 states of He -- 2.6 TDDFT Photoionization and Photodetachment Cross Section of the Formic Acid, HCOOH, and the Formate Anion, HCOO- -- 3 Summary -- References -- Advanced Quantum Approach to Calculation of Probabilities of the Cooperative Electron-γ Vibrational-Nuclear Transitions in Spectra of Diatomics Molecules -- 1 Introduction -- 2 Advanced Approach in Cooperative Electron-Gamma-Nuclear Spectroscopy of Diatomic Molecules. Generalized Letokhov-Minogin Model and the Simons-Parr-Finlan Approximation -- 3 Spectra of γ-Radiation and Absorption of a Nucleus in the Molecules of H127I, H79Br, 85Rb133Cs. Countures of a New Cooperative Electron-γ-Nuclear Spectroscopy of Ultracold Rydberg Molecules -- 3.1 Spectra of γ-Radiation and Absorption of a Nucleus in Diatomic Molecules of H127I, H79Br, 85Rb133Cs -- 3.2 The Qualitative Elements of a New Cooperative Electron-γ-Nuclear Spectroscopy of Ultracold Rydberg Molecules -- References -- Advanced Quantum-Kinetic Model of Energy Exchange in Atmospheric Molecules Mixtures and CO2 Laser-Molecule Interaction -- 1 Introduction -- 2 Advanced Quantum-Kinetic Model -- 3 Conclusions -- References -- Biochemistry and Biophysics -- Roles of the Phenol OHs for the Reducing Ability of Antioxidant Acylphloroglucinols. A DFT Study -- 1 Introduction -- 2 Computational Details -- 3 Results -- 3.1 Naming of Structures, Conformers and Complexes. ; 3.2 Effects of the Removal of One or More Phenol OHs on the Properties of the Conformers and Complexes of Structure B -- 3.3 Effects of the Removal of One or More Phenol OHs on the Properties of the Conformers and Complexes of Hyperjovinol-A -- 3.4 Effects of the Removal of One or More Phenol OHs on the Properties of the Conformers and Complexes of Arzanol -- 4 Discussion and Conclusions -- References -- Complexes in which Two Hyperjovinol-A Molecules Bind to a Cu2+ Ion. A DFT Study -- 1 Introduction -- 2 Computational Details -- 3 Results -- 3.1 Naming of the Calculated Complexes -- 3.2 Geometries of the Calculated Complexes -- 3.3 Energetics and Reducing Abilities of the Calculated Complexes -- 3.4 Hydrogen Bonding in the Calculated Complexes -- 3.5 Influence of the Calculation Method and the Basis Set for Complexes of This Type -- 4 Discussion and Conclusions -- References -- Adducts of Hydroxybenzenes with Explicit Acetonitrile Molecules -- 1 Introduction -- 2 Computational Details -- 3 Results -- 3.1 Naming of Conformers and Adducts -- 3.2 Preferred Arrangements of Acetonitrile Molecules in the Vicinity of a Hydroxybenzene Molecule -- 3.3 Adducts' Geometry Descriptions -- 4 Discussion and Conclusions -- References -- Quantum Theory and Life Sciences -- Nonlinear Dynamics of Complex Neurophysiologic Systems Within a Quantum-Chaos Geometric Approach -- 1 Introduction -- 2 A Chaos Geometric Approach to Analysis, Processing and Prediction Evolutionary Dynamics of the Neurophysiological Systems -- 3 Some Illustrations and Conclusions -- References -- A Universe in Our Brain: Carnot's Engine and Maxwell's Demon -- 1 Introduction -- 2 Nonequilibrium Thermodynamics -- 3 Biological Models and Telicity, An Epistemological Contradiction -- 3.1 Complex Enough Systems, CES -- 3.2 Correlated Dissipative Systems, CDS. ; 3.3 Correlated Dissipative Ensembles, CDE -- 4 Quantum Theory in the Universe -- 5 Conclusions -- References -- Structure Waves in Biopolymers and Biological Evolution Paths -- 1 Introduction -- 2 Biological Evolution Functional and Extremum Principle -- 2.1 Extrema Principles and Wave Interferences in Physical Systems -- 2.2 Setting up an Extremum Principle for Biological Evolution -- 3 From Mechanical Waves to Structure Waves -- 3.1 From Mechanical Waves to Quantum Waves -- 3.2 From Quantum Waves to Structure Waves -- 3.3 How the Structure Waves Interfere -- 4 Coding a Velvet-Tobacco Mottle-Virus Satellite RNA and Related Proteins -- 5 Conclusion -- References -- Index.
• Titolo autorizzato: Advances in methods and applications of quantum systems in chemistry, physics, and biology
• ISBN: 3-030-68314-1
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910488693703321
• Lo trovi qui: Univ. Federico II
• Serie: Progress in Theoretical Chemistry and Physics