Quantum chemistry forms the basis of molecular modelling , a tool widely used to obtain important chemical information and visual images of molecular systems. Advances in computing have meant that there have been considerable developments in molecular modelling and these developments have lead to significant achievements in the design and synthesis of, for example, drugs and catalysts. This text provides an accessible introduction to the theory of the main streams of quantum chemical ideas. Throughout the book, the practical implementation of the main areas of quantum chemistry accompanies the theoretical explanation. The author presents this in an accessible manner, leading to the use of modern "Literate Programming" software tools (D.E. Knuth's WEB system). The text provides an up-to-date account of a subject that has expanded enormously both in theoretical methods and areas of application.
Sprache
Verlagsort
Zielgruppe
Für höhere Schule und Studium
Für Beruf und Forschung
Illustrationen
ISBN-13
978-0-19-850114-5 (9780198501145)
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Schweitzer Klassifikation
1: Mechanics and Molecules. 1A.: Atomic Units. 1B.: Standard Notation for Quantum Chemistry. 2: The Hartree-Fock Method. 2A.: Single-Determinant Energy Expression. 3: The Matrix SCF Equations. 3A.: Atomic Orbitals. 3B.: Charge Density. 3C.: Properties of the J and K matrices. 3D.: An Artifact of Expansion. 3E.: Single Determinant: Choice of Orbitals. 4: A Special Case: Closed Shells. 5: Implementation of the Closed-Shell Case. 5A.: Jacobi Diagonalisation. 5B.: Orthogonalisation. 5C.: getint and Data for H2O. 5D.: Improvements: Tools and Methods. 7: Molecular Integrals: An Introduction. 8: Molecular Integrals: Implementation. 8A.: Source for the WEB of fmch. 9: Repulsion Integral Storage. 10: Virtual Orbitals. 10A.: Perturbation Theory. 11: Choice of Tools. 11A.: Vision Control. 12: Open Shells: Implementing UHF. 12A.: WEB Source for the scf code. 12B.: Blocking the Hartree-Fock Matrix. 12C.: The Aufbau Principle. 13: Population Analysis. 14: The General MO Functional. 14A.: Projection Operators and SCF. 15: Spin-Restricted Open Shell. 16: Banana Skins: Unexpected Disasters. 17: Molecular Symmetry. 18: Symmetry Orbital Transformations. 19: A Symmetry-adapted SCF Method. 19A.: Kronecker Product Notation. 20: Linear Multi-Determinant Methods. 20A.: The "Orthogonal VB" model. 20B.: DCI Matrix Elements. 21: The Valence Bond Model. 22: Doubly-Occupied MCSCF. 23: Interpreting the McWeenyan. 24: Core Potentials. 25: Practical Core Potentials. 26: SCF Perturbation Theory. 27: Time-Dependant Perturbations: RPA. 27A.: "Random Phase Approximation". 27B.: Time-Dependant Variation Principle. 28: Transitions and Stability. 29: Two-electron Transformations. 29A.: A Bit of Fun: MP2. 30: Geometry Optimisation: Derivatives. 31: The Semi-Empirical Approach. 32: Density Functional Theory
