Search Results for: molecular electronic structure theory

Molecular Electronic Structure Theory

Molecular Electronic Structure Theory PDF
Author: Trygve Helgaker
Publisher: John Wiley & Sons
Size: 29.68 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 944
View: 315

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Molecular Electronic Structure Theory Book Description

by Trygve Helgaker, Molecular Electronic Structure Theory Books available in PDF, EPUB, Mobi Format. Download Molecular Electronic Structure Theory books, 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.


Molecular Electronic Structure Theory

Molecular Electronic Structure Theory PDF
Author: Trygve Helgaker
Publisher: John Wiley & Sons
Size: 61.43 MB
Format: PDF
Category : Science
Languages : en
Pages : 944
View: 4864

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Molecular Electronic Structure Theory Book Description

by Trygve Helgaker, Molecular Electronic Structure Theory Books available in PDF, EPUB, Mobi Format. Download Molecular Electronic Structure Theory books, Ab initio quantum chemistry has emerged as an important tool inchemical research and is appliced to a wide variety of problems inchemistry and molecular physics. Recent developments ofcomputational methods have enabled previously intractable chemicalproblems to be solved using rigorous quantum-mechanicalmethods. This is the first comprehensive, up-to-date and technical work tocover all the important aspects of modern molecularelectronic-structure theory. Topics covered in the bookinclude: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurationalself-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurationalstates * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, withapplications to moelcular equilibrium structure, atomizationenergies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use ofnumerical examples, designed to illustrate the strengths andweaknesses of each method treated. In addition, statements aboutthe usefulness and deficiencies of the various methods aresupported by actual examples, not just model calculations. Problemsand exercises are provided at the end of each chapter, completewith hints and solutions. This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic-structuretheory and its applications to problems in chemistry and physics.It is also highly recommended for the teaching of graduates andadvanced undergraduates.


Quantum Chemistry

Quantum Chemistry PDF
Author: Henry F. Schaefer III
Publisher: Courier Corporation
Size: 14.11 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 176
View: 587

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Quantum Chemistry Book Description

by Henry F. Schaefer III, Quantum Chemistry Books available in PDF, EPUB, Mobi Format. Download Quantum Chemistry books, For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.


Molecular Electronic Structures Of Transition Metal Complexes Ii

Molecular Electronic Structures of Transition Metal Complexes II PDF
Author: David Michael P. Mingos
Publisher: Springer Science & Business Media
Size: 52.99 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 236
View: 2295

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Molecular Electronic Structures Of Transition Metal Complexes Ii Book Description

by David Michael P. Mingos, Molecular Electronic Structures Of Transition Metal Complexes Ii Books available in PDF, EPUB, Mobi Format. Download Molecular Electronic Structures Of Transition Metal Complexes Ii books, T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B.T Sutcliffe: Chemistry as a “Manifestation of Quantum Phenomena” and the Born–Oppenheimer Approximation?- A.J. McCaffery: From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum.- M. Atanasov, D. Ganyushin, K. Sivalingam and F. Neese: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions.- R.S. Berry and B.M. Smirnov: The Phase Rule: Beyond Myopia to Understanding.


Perspectives In Electronic Structure Theory

Perspectives in Electronic Structure Theory PDF
Author: Roman F. Nalewajski
Publisher: Springer Science & Business Media
Size: 78.52 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 720
View: 380

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Perspectives In Electronic Structure Theory Book Description

by Roman F. Nalewajski, Perspectives In Electronic Structure Theory Books available in PDF, EPUB, Mobi Format. Download Perspectives In Electronic Structure Theory books, 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.


A New Dimension To Quantum Chemistry

A New Dimension to Quantum Chemistry PDF
Author: Yukio Yamaguchi
Publisher: Oxford University Press, USA
Size: 61.31 MB
Format: PDF, Docs
Category : Quantum chemistry.
Languages : en
Pages : 471
View: 3740

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A New Dimension To Quantum Chemistry Book Description

by Yukio Yamaguchi, A New Dimension To Quantum Chemistry Books available in PDF, EPUB, Mobi Format. Download A New Dimension To Quantum Chemistry books, In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.