Search Results for: molecular electronic structure theory

Molecular Electronic Structure Theory

Molecular Electronic Structure Theory PDF
Author: Trygve Helgaker
Publisher: John Wiley & Sons
Size: 63.12 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 944
View: 2565

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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: 69.93 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 944
View: 5273

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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.


Molecular Electronic Structure Theory

Molecular Electronic structure Theory PDF
Author: Trygve Helgaker
Publisher: Wiley-Blackwell
Size: 53.36 MB
Format: PDF
Category : Technology & Engineering
Languages : en
Pages : 960
View: 3687

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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, An update of a comprehensive text, which covers all the important aspects of modern molecular electronic-structure theory providing in-depth background material. It derives in detail important working equations of computational electronic-structure theory that readers are able to use to write a computer program. All of the existing chapters have been thoroughly updated and four new chapters have been added: Provides a comprehensive, up-to-date, and technical monograph on this subject. Makes extensive use of numerical examples. Methods are supported by actual examples and not merely model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. The new edition will include four new chapters on: The electronic Hamiltonian; Time-independent response theory; Time-dependent response theory & Density-functional theory (DFT)


Quantum Chemistry

Quantum Chemistry PDF
Author: Henry F. Schaefer III
Publisher: Courier Corporation
Size: 12.48 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 176
View: 7240

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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: 57.30 MB
Format: PDF
Category : Science
Languages : en
Pages : 236
View: 2939

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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.


Quantenmechanik In Der Chemie

Quantenmechanik in der Chemie PDF
Author: M.W. Hanna
Publisher: Springer-Verlag
Size: 23.80 MB
Format: PDF, Docs
Category : Science
Languages : de
Pages : 304
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Quantenmechanik In Der Chemie Book Description

by M.W. Hanna, Quantenmechanik In Der Chemie Books available in PDF, EPUB, Mobi Format. Download Quantenmechanik In Der Chemie books, Dieses Buch entstand wahrend eines Versuchs, Studenten der Universitat von Colorado mit einigen Aspekten der Quantenmechanik, Spektroskopie und der Struktur von Atomen und MolekUlen vertraut zu machen. Der Autor ist der Uberzeugung, daB Studenten anderer Gebiete der Chemie gegeniiber Physiko chemikern lange den Vorteil hatten, nach einem einjahrigen Grundkurs For schungsliteratur lesen zu konnen. In der physikalischen Chemie war jede adaquate Diskussion von Quantenphanomenen gewohnlich Fortgeschrittenen vorbehalten, und folglich entging vielen Studenten wahrend ihres Grundstudiums die Faszin.