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Methods of Molecular Quantum Mechanics

Description

Thisadvanced text introduces to the advanced undergraduate and graduatestudent the mathematical foundations of the methods needed to carryout practical applications in electronic molecular quantum mechanics,a necessary preliminary step before using commercial programmes tocarry out quantum chemistry calculations.

Majorfeatures of the book include:

Consistentuse of the system of atomic units, essential for simplifying allmathematical formulae

Introductoryuse of density matrix techniques for interpreting properties ofmany-body systems

Anintroduction to valence bond methods with an explanation of theorigin of the chemical bond

Aunified presentation of basic elements of atomic and molecularinteractions

Thebook is intended for advanced undergraduate and first-year graduatestudents in chemical physics, theoretical and quantum chemistry. Inaddition, it is relevant to students from physics and fromengineering sub-disciplines such as chemical engineering andmaterials sciences.

Keywords

Definitions and Elementary Properties Properties of Determinants Atomic Orbitals Special Matrices Slater-type Orbital Gaussian-type Orbitals Variational Principles Nonlinear Parameters Linear Parameters the Ritz Method The Zeeman Effect The Pauli Equations for One-electron Spin The Dirac Formula for N-electron Spin the Pauli Principle Hartree�Fock Theory H�uckel Theory Post-Hartree�Fock Methods Valence Bond Theory the Chemical Bond Rayleigh�Schroedinger Perturbation Theory Atomic and Molecular Interactions Molecular Symmetry Isomorphism

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9780470684429Electronic_copy.pdf

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