Integrating many new computer-oriented examples and problems throughout, this modern introduction to quantum chemistry covers quantum mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties.Covers such areas as the Schrödinger Equation, harmonic oscillator, angular momentum, hydrogen atom, theorems of quantum mechanics, electron spin and the Pauli Principle, the Virial Theorem and the Hellmann-Feynman Theorem, and more. Contains solid presentations of the mathematics needed for quantum chemistry, clearly explaining difficult or subtle points in detail. Offers full, step-by-step examinations of derivations that are easy to follow and understand. Offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for molecular calculations. Now integrates over 500 problems throughout, with a substantial increase in the amount of computer applications, and fully updated discussions of molecular electronic structure calculations.For professionals in all branches of chemistry.
Intended for first-year graduate and advanced undergraduate courses in quantum chemistry, this volume includes new material including the Numerov method for numerical solution of the one-dimensional Schr<:o>dinger equation; linear-scaling methods; molecular electrostatic potentials; conformational searching; vibrational frequencies; thermodynamic properties; ab initio quantum chemistry programs; composite methods; solvent effects; the ONIOM, IMOMO, and IMOMM methods. Coverage has also been expanded on density-functional theory, the molecular-mechanics method, semiempirical methods, geometry optimization, and comparison of methods. Integrated throughout are detailed treatments of the required mathematics, including operators, differential equations, simultaneous linear equations, and other needed topics. Annotation c. Book News, Inc., Portland, OR (booknews.com)