Advances in Quantum Chemistry

✍ Scribed by Per-Olov Lowdin

• Publisher: Elsevier, Academic Press Inc.,U.S
• Year: 1964
• Tongue: English
• Leaves: 387
• Series: Advances in Quantum Chemistry 1
• Category: Library

✦ Synopsis

ADVANCES IN QUANTUM CHEMISTRY VOL 1.

✦ Table of Contents

Content: Front Cover; Advances in Quantum Chemistry, Volume 1; Copyright Page; Contents; List of Contributors; Preface; Chapter 1. The Schrödinger Two-Electron Atomic Problem; I. Introduction; II. The Early States of the Helium Problem; III. Advanced Methods in the Theory of Two-Electron Systems; References; Chapter 2. Energy Band Calculations by the Augmented Plane Wave Method; I. The Method and Its Development; II. The Accuracy of the Method, and Comparison with Other Methods; III. The Determination of the Potential; IV. Results of Augmented Plane Wave (APW) Calculations; References. Chapter 3. Spin-Free Quantum ChemistryI. Introduction; II. The Concept of Chemical Structure; III. The Spin-Free Formulation of Quantum Chemistry; IV. Finite Group Algebras and Quantum Mechanics; V. The Permutation Algebra; VI. The Conventional Formulation; References; Chapter 4. On the Basis of the Main Methods of Calculating Molecular Electronic Wave Functions; I. Some Mathematical Requirements; II. Physical Aspects of the Problem; III. Orbitals and Biorbitals (or Geminals); IV. Concluding Remarks; References; Chapter 5. Theory of Solvent Effects on Molecular Electronic Spectra. I. IntroductionII. Perturbation Theory for Solvent-Solute Interaction; III. Onsager Model for Solvent-Solute Systems; IV. Reduction of the Perturbation Energy Expression; V. General Discussion of Solvent Effect in Nonpolar Solvent; VI. Experimental Verification; YII. Solvent Shift in Mixed Solvents; VIII. Solvent Shift in Polar Solvents; IX. Solvent Effect on Emission Spectra; X. Solvent Shift and Excited State Dipole Movement; XI. Solvent Effect on the Intensity of the Absorption Band; XII. Concluding Remarks; References; Chapter 6. The Pi-Electron Approximation; I. Introduction. II. Quantum Mechanical FoundationIII. Semiempirical Theory: The Over-all Structure; IV. Semiempirical Theory: The Parameters; V. Areas of Application, Old and New; VI. Conclusion; References; Chapter 7. Recent Developments in the Generalized Hückel Method; I. Introduction; II. Outline of the Generalized Huckel Method; III. General Criticisms and Some Improvements on the Generalized Hückel Method; IV. Ethylene as a Two-Electron Problem; V. Ethylene as a Four-Electron Problem; VI. Two-Center Electronic Repulsion Integrals; VII. Further Applications to Larger Molecules; VIII. Concluding Remarks. RefrencesChapter 8. Accuracy of Calculated Atomic and Molecular Properties; I. Introduction; II. The Double Perturbation Expansion; III. The F-Function Technique; IV. The First-Order Density Matrix; V. Stable Wave Functions; VI. Some Illustrative Results; VII. Conclusions; References; Chapter 9. Recent Developments in Perturbation Theory; I. Introduction; II. Rayleigh-Schrödinger Perturbation Theory for a Nondegenerate State; III. Solution of Perturbation Equations; IV. Expectation Values and Double Perturbation Theory.
Abstract: ADVANCES IN QUANTUM CHEMISTRY VOL 1