Exploring Chemistry with Electronic Structure Methods
Author: James B. Foresman
Publisher:
Published: 1996
Total Pages: 368
ISBN-13:
DOWNLOAD EBOOKRead and Download eBook Full
Author: James B. Foresman
Publisher:
Published: 1996
Total Pages: 368
ISBN-13:
DOWNLOAD EBOOKAuthor: James B. Foresman
Publisher:
Published: 1996
Total Pages: 302
ISBN-13: 9780963676948
DOWNLOAD EBOOKAuthor: Attila Szabo
Publisher: Courier Corporation
Published: 2012-06-08
Total Pages: 484
ISBN-13: 0486134598
DOWNLOAD EBOOKThis graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: James B. Foresman
Publisher:
Published: 1993
Total Pages: 269
ISBN-13: 9780963676900
DOWNLOAD EBOOKAuthor: Trygve Helgaker
Publisher: John Wiley & Sons
Published: 2014-08-11
Total Pages: 949
ISBN-13: 1119019559
DOWNLOAD EBOOKAb initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Author: Richard M. Martin
Publisher: Cambridge University Press
Published: 2004-04-08
Total Pages: 658
ISBN-13: 9780521782852
DOWNLOAD EBOOKAn important graduate textbook in condensed matter physics by highly regarded physicist.
Author: Walter A. Harrison
Publisher: Courier Corporation
Published: 2012-03-08
Total Pages: 610
ISBN-13: 0486141780
DOWNLOAD EBOOKThis text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Author: Frank Jensen
Publisher: John Wiley & Sons
Published: 2016-12-14
Total Pages: 1056
ISBN-13: 1118825950
DOWNLOAD EBOOKIntroduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Author: Jorge Kohanoff
Publisher: Cambridge University Press
Published: 2006-06-29
Total Pages: 372
ISBN-13: 1139453483
DOWNLOAD EBOOKElectronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Author: Michael P. Mueller
Publisher: Springer Science & Business Media
Published: 2007-05-08
Total Pages: 277
ISBN-13: 0306475669
DOWNLOAD EBOOKAs quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.