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Ab 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.
Product Details :
Genre |
: Science |
Author |
: Trygve Helgaker |
Publisher |
: John Wiley & Sons |
Release |
: 2000-10-26 |
File |
: 952 Pages |
ISBN-13 |
: STANFORD:36105025079414 |
eBook Download
BOOK EXCERPT:
Ab 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.
Product Details :
Genre |
: Science |
Author |
: Trygve Helgaker |
Publisher |
: John Wiley & Sons |
Release |
: 2014-08-11 |
File |
: 949 Pages |
ISBN-13 |
: 9781119019558 |
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BOOK EXCERPT:
This book reviews current and future trends in modern chemical research, focusing on chemical structure and bonding. Covers development of electronic structure theories for transition metal complexes, orbital models and electronic structure theory and more.
Product Details :
Genre |
: Medical |
Author |
: David Michael P. Mingos |
Publisher |
: Springer Science & Business Media |
Release |
: 2012-01-11 |
File |
: 247 Pages |
ISBN-13 |
: 9783642273773 |
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BOOK EXCERPT:
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Product Details :
Genre |
: Science |
Author |
: Roman F. Nalewajski |
Publisher |
: Springer Science & Business Media |
Release |
: 2012-03-23 |
File |
: 727 Pages |
ISBN-13 |
: 9783642201806 |
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Product Details :
Genre |
: Quantum chemistry |
Author |
: Ira N. Levine |
Publisher |
: |
Release |
: 1970 |
File |
: 616 Pages |
ISBN-13 |
: UVA:X001470928 |
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Product Details :
Genre |
: Science |
Author |
: |
Publisher |
: |
Release |
: 1984 |
File |
: 212 Pages |
ISBN-13 |
: STANFORD:36105030392190 |
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BOOK EXCERPT:
Product Details :
Genre |
: |
Author |
: Trygve Helgaker |
Publisher |
: |
Release |
: 2004 |
File |
: Pages |
ISBN-13 |
: OCLC:969714180 |
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Product Details :
Genre |
: |
Author |
: Rohini Chellappa Lochan |
Publisher |
: |
Release |
: 2006 |
File |
: 474 Pages |
ISBN-13 |
: UCAL:C3507426 |
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Product Details :
Genre |
: Science |
Author |
: Graham Doggett |
Publisher |
: Pergamon |
Release |
: 1972 |
File |
: 194 Pages |
ISBN-13 |
: STANFORD:36105030121516 |
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Product Details :
Genre |
: |
Author |
: Michael Scott Lee |
Publisher |
: |
Release |
: 2000 |
File |
: 482 Pages |
ISBN-13 |
: UCAL:C3446795 |