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Chemical bonds. --- Molecular spectroscopy. --- Molécules --- Quantum chemistry

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This work describes mixed classical and quantum theories of dynamical processes with an emphasis on molecular collisions. The quantum classical theory is important to conduct practical calculations involving reactions and dynamics of molecules in the gas phase, in solution and on surfaces.

Quantum chemistry. --- Molecular dynamics. --- Dynamics, Molecular --- Dynamics --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry

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Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Chemistry, Physical and theoretical --- Chemistry --- Quantum chemistry --- Molecular structure --- Physical Sciences & Mathematics --- Chemistry - General --- Physical & Theoretical Chemistry --- Computer simulation --- Data processing --- Chimie physique et théorique --- Chimie --- Chimie quantique --- Structure moléculaire --- Computer simulation. --- Data processing. --- Simulation par ordinateur --- Informatique --- EPUB-LIV-FT SPRINGER-B --- Chemoinformatics. --- Physical chemistry. --- Computer Applications in Chemistry. --- Physical Chemistry. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Information science --- Computational chemistry --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Chemistry, Quantum --- Quantum theory --- Excited state chemistry