Theorie aus Sicht der Anwender: Dieser Band schließt eine Lücke, er bahnt den Weg zum Verständnis der Computational Chemistry mithilfe von 16 anschaulichen, nachvollziehbaren Anwendungsbeispielen aus verschiedenen Bereichen der Chemie.
Theorie aus Sicht der Anwender: Dieser Band schließt eine Lücke, er bahnt den Weg zum Verständnis der Computational Chemistry mithilfe von 16 anschaulichen, nachvollziehbaren Anwendungsbeispielen aus verschiedenen Bereichen der Chemie.
Jan-Ole Joswig studied chemistry at the Universities of Hamburg, Konstanz and Edinburgh and received his diploma in 1999. He obtained his PhD from the University of Saarland (Saarbrücken) in 2003. After his post-doc period at Helsinki University of Technology he is currently a research associate at Technical University Dresden. His main research interests are properties of semiconductor and metal clusters and nanoparticles, global geometry optimization and proton transport in fuel cells.
Inhaltsangabe
INTRODUCTION Basics of Computational Chemistry Aim of this BookHow to use this Book Structure of this Book The Chapters The Software MOLECULAR COORDINATES AND SYMMETRY Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONS OF DIATOMIC MOLECULES: THE HARMONIC APPROXIMATION Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONS OF DIATOMIC MOLECULES: THE SCHRÖDINGER EQUATION Aim Theoretical Background Demonstration Problems Review and Summary ATOMIC ORBITALS Aim Theoretical Background Demonstration Problems Review and Summary IONISATION POTENTIALS AND ELECTRON AFFINITIES OF ATOMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL MOLECULAR ORBITAL THEORY: BOND ORDER, CHARGE ORDER, AND MOLECULAR ORBITALS Aim Theoretical Background Demonstration Problems Review and Summary GEOMETRY OPTIMIZATION OF A DIATOMIC MOLECULE Aim Theoretical Background Demonstration Problems Review and Summary THE ELECTRON SPIN Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONAL SPECTROSCOPY Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONAL SPECTROSCOPY AND CHARACTER TABLES - ADVANCED TOPICS Aim Theoretical Background Demonstration Problems Review and Summary IONISATION POTENTIAL AND ELECTRON AFFINITIES OF MOLECULES Aim Theoretical Background Demonstration Problems Review and Summary THERMOCHEMISTRY Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS - BASIC CONCEPTS Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS AND BASIC THERMODYNAMICS Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS - SIMULATED ANNEALING Aim Theoretical Background Demonstration Problems Review and Summary APPENDIX: THE COMPUTATIONAL CHEMISTRY SOFTWARE DELIVERED WITH THIS BOOK Getting Started A Brief Introduction to Linux Character Tables for Chemically Important Point Groups Computational Chemistry Software Delivered with this Book
INTRODUCTION Basics of Computational Chemistry Aim of this BookHow to use this Book Structure of this Book The Chapters The Software MOLECULAR COORDINATES AND SYMMETRY Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONS OF DIATOMIC MOLECULES: THE HARMONIC APPROXIMATION Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONS OF DIATOMIC MOLECULES: THE SCHRÖDINGER EQUATION Aim Theoretical Background Demonstration Problems Review and Summary ATOMIC ORBITALS Aim Theoretical Background Demonstration Problems Review and Summary IONISATION POTENTIALS AND ELECTRON AFFINITIES OF ATOMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL MOLECULAR ORBITAL THEORY: BOND ORDER, CHARGE ORDER, AND MOLECULAR ORBITALS Aim Theoretical Background Demonstration Problems Review and Summary GEOMETRY OPTIMIZATION OF A DIATOMIC MOLECULE Aim Theoretical Background Demonstration Problems Review and Summary THE ELECTRON SPIN Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONAL SPECTROSCOPY Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONAL SPECTROSCOPY AND CHARACTER TABLES - ADVANCED TOPICS Aim Theoretical Background Demonstration Problems Review and Summary IONISATION POTENTIAL AND ELECTRON AFFINITIES OF MOLECULES Aim Theoretical Background Demonstration Problems Review and Summary THERMOCHEMISTRY Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS - BASIC CONCEPTS Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS AND BASIC THERMODYNAMICS Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS - SIMULATED ANNEALING Aim Theoretical Background Demonstration Problems Review and Summary APPENDIX: THE COMPUTATIONAL CHEMISTRY SOFTWARE DELIVERED WITH THIS BOOK Getting Started A Brief Introduction to Linux Character Tables for Chemically Important Point Groups Computational Chemistry Software Delivered with this Book
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