Advances in the Theory of Atomic and Molecular Systems (eBook)

Conceptual and Computational Advances in Quantum Chemistry

Piotr Piecuch, Jean Maruani, Gerardo Delgado-Barrio, Stephen Wilson (Herausgeber)

eBook Download: PDF

2009 | 2009
XIII, 448 Seiten
Springer Netherland (Verlag)
978-90-481-2596-8 (ISBN)

Infos

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Inhalt

Progress in Theoretical Chemistry and Physics 6
Preface 8
Contents 11
Part I: Historical Overviews 14
An Illustrated Overview of the Origins and Development of the QSCP Meetings 15
Methylene: A Personal Perspective 45
Part II: High-Precision Quantum Chemistry 56
Free Complement Method for Solving the Schr ¨ odinger Equation: How Accurately CanWe Solve the Schr ¨ odinger Equation 57
Energy Computation for Exponentially Correlated Four- BodyWavefunctions 71
Part III: Beyond Nonrelativistic Theory: Relativity and QED 81
The Equivalence Principle from a Quantum Mechanical Perspective 82
Relativistically Covariant Many-Body Perturbation Procedure 102
Relativistic Variational Calculations for Complex Atoms 123
Part IV: Advances inWave Function Methods 137
Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled- Cluster Methods 138
The Correlation Consistent Composite Approach ( ccCA): Efficient and Pan- Periodic Kinetics and Thermodynamics 203
On the Performance of a Size-Extensive Variant of Equation- of- Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules 231
Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon– Carbon Bond Breaking in Hydrocarbons 246
Fermi-Vacuum Invariance in Multiconfiguration Perturbation Theory 261
On the Wave Function of Coulson and Fischer: A Third Way in Quantum Chemistry 273
Part V: Advances in Density Functional Theory 299
Energy Densities of Exchange and Correlation in the Slowly Varying Region of the Airy Gas 300
Orbital-Free Embedding Effective Potential in Analytically Solvable Cases 314
A Simple Analytical Density Model for Atoms and Ions Based on a Semiexplicit Density Functional 330
Part VI: Advances in Concepts and Models 343
The Jahn–Teller Effect: Implications in Electronic Structure Calculations 344
Rules for Excited States of Degenerate Systems: Interpretation by Frozen Orbital Analysis 364
The Dissociation Catastrophe in Fluctuating- Charge Models and its Implications for the Concept of Atomic Electronegativity 397
Information Planes and Complexity Measures for Atomic Systems, Ionization Processes and Isoelectronic Series 416
Index 434

Produkt-Details

• Erscheint lt. Verlag: 30.9.2009
• Reihe/Serie: Progress in Theoretical Chemistry and Physics
• Reihe/Serie: Progress in Theoretical Chemistry and Physics
• Zusatzinfo: XIII, 448 p.
• Verlagsort: Dordrecht
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
• Themenwelt: Technik
• Schlagworte: chemical physics • Cluster • Conical Intersections • Electronic Structure Calculations • Many Body Perturbation Theory • Molecule • Optical rotation • thermodynamics • Wavefuntions
• ISBN-10: 90-481-2596-0 / 9048125960
• ISBN-13: 978-90-481-2596-8 / 9789048125968