Stationary Office | Pages: 544 | 2007-03-23 | ISBN: 0195140869 | 3 MB

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory.

SpringerReference | Chemistry | Oct 26 2016 | ISBN-10: 364240765X | 907 pages | pdf | 10.49 mb

Editors: Liu, Wenjian (Ed.)

Detailed discussions on the symmetries and analytical structures of relativistic wave functions

Comprehensive review of existing and new scenarios for solving relativistic quantum mechanical equations

Rigorous formulations of relativistic electric and magnetic properties

Self-contained and clear descriptions of underlying assumptions, principles, and methodologies

English | 1 edition | June 28, 2001 | ISBN-10: 0306465965 | 280 pages | PDF | 6 Mb

This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules.

English | 2012 | ISBN: 0262016184 | 367 Pages | PDF | 3,4 MB

Quantum chemistry–a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics–emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry.

Publisher: Springer; 1 edition (January 31, 1996) | ISBN: 0792338375 | Pages: 476 | PDF | 6.12 MB

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory.

English | 2014 | ISBN: 4431548246 | 300 pages | PDF | 2,8 MB

In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists.

English | Aug 5, 1999 | ISBN: 0136855121 | 751 Pages | DJVU | 12 MB

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.

2 edition | English | 2004-04-01 | ISBN: 0471662577 | 262 pages | PDF | 7.8 mb

The only authoritative reference source on the propagator concept, now thoroughly revised and updated

Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry.

English | 2010 | ISBN: 1439808368 | 220 Pages | PDF | 4 MB

The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena.

English | 2005-08-02 | ISBN: 0486443078 | 383 pages | scan PDF | 23.2 mb

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

English | June 1, 2005 | ISBN: 012457551X | Pages: 728 | PDF | 9,1 MB

"This new edition is based closely on the already outstanding second edition, with the addition of a co-author and appropriate updating, reworking, and elaboration of the material. The overall quality of this book is on par with the excellent work by Ira N. Leveine, Quantum Chemistry (5th ed., 2000).

Publisher: Dover Publications (July 2, 1996) | ISBN: 0486691861 | Pages: 480 | DJVU | 7.98 MB

Graduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules. Hartree-Fock approximation, electron pair approximation, much more. Largely self-contained, only prerequisite is solid course in physical chemistry.

Kap/Plenum | 2001 | English | ISBN: 0306475669 | 280 pages | PDF | 20 MB

This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules. In addition, the text provides a practical guide to using molecular mechanics and electronic structure computations including ab initio, semi-empirical, and density functional methods.