عنوان

Computational chemistr

(Number (ISBN

9789048138623 (electronic bk.)

Country Code

IR

Number

E-5064

.Language of Text, Soundtrack etc

انگلیسی

Country of publication

IR

Title Proper

Computational chemistr

General Material Designation

[Book]

Other Title Information

:introduction to the theory and applications of molecular and quantum mechanics

First Statement of Responsibility

/ Errol Lewars

Edition Statement

2nd ed.

Place of Publication, Distribution, etc.

Dordrecht ;London

Name of Publisher, Distributor, etc.

: Springer,

Date of Publication, Distribution, etc.

, 2010.

Specific Material Designation and Extent of Item

1 online resource.

Text of Note

Print

Text of Note

Includes bibliographical references and index.

Text of Note

Note continued:7.3.4.Properties Arising from Electron Distribution -- Dipole Moments, Charges, Bond Orders, Atoms-in-Molecules --7.3.5.Miscellaneous Properties -- UV and NMR Spectra, Ionization Energies and Electron Affinities, Electronegativity, Hardness, Softness and the Fukui Function --7.3.6.Visualization --7.4.Strengths and Weaknesses of DFT --7.4.1.Strengths --7.4.2.Weaknesses --7.5.Summary --References --Easier Questions --Harder Questions --8.Some "Special" Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals --8.1.Solvation --8.1.1.Perspective --8.1.2.Ways of Treating Solvation --8.2.Singlet Diradicals --8.2.1.Perspective --8.2.2.Problems with Singlet Diradicals and Model Chemistries --8.2.3.(1) Singlet Diradicals: Beyond Model Chemistries. (2) Complete Active Space Calculations (CAS) --8.3.Note on Heavy Atoms and Transition Metals --8.3.1.Perspective --8.3.2.Heavy Atoms and Relativistic Corrections --8.3.3.Some Heavy Atom Calculations --8.3.4.Transition Metals --8.4.Summary --References --Solvation --Easier Questions --Harder Questions --Singlet Diradicals --Easier Questions --Harder Questions --Heavy Atoms and Transition Metals --Easier Questions --Harder Questions --9.Selected Literature Highlights, Books, Websites, Software and Hardware --9.1.From the Literature --9.1.1.Molecules --9.1.2.Mechanisms --9.1.3.Concepts --9.2.To the Literature --9.2.1.Books --9.2.2.Websites for Computational Chemistry in General --9.3.Software and Hardware --9.3.1.Software --9.3.2.Hardware --9.3.3.Postscript --References.

Text of Note

Note continued:5.5.4.Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders, Electrostatic Potentials, Atoms-in-Molecules (AIM) --5.5.5.Miscellaneous Properties -- UV and NMR Spectra, Ionization Energies, and Electron Affinities --5.5.6.Visualization --5.6.Strengths and Weaknesses of Ab initio Calculations --5.6.1.Strengths --5.6.2.Weaknesses --5.7.Summary --References --Easier Questions --Harder Questions --6.Semiempirical Calculations --6.1.Perspective --6.2.Basic Principles of SCF Semiempirical Methods --6.2.1.Preliminaries --6.2.2.Pariser-Parr-Pople (PPP) Method --6.2.3.Complete Neglect of Differential Overlap (CNDO) Method --6.2.4.Intermediate Neglect of Differential Overlap (INDO) Method --6.2.5.Neglect of Diatomic Differential Overlap (NDDO) Methods --6.3.Applications of Semiempirical Methods --6.3.1.Geometries --6.3.2.Energies --6.3.3.Frequencies and Vibrational Spectra --6.3.4.Properties Arising from Electron Distribution: Dipole Moments, Charges, Bond Orders --6.3.5.Miscellaneous Properties -- UV Spectra, Ionization Energies, and Electron Affinities --6.3.6.Visualization --6.3.7.Some General Remarks --6.4.Strengths and Weaknesses of Semiempirical Methods --6.4.1.Strengths --6.4.2.Weaknesses --6.5.Summary --References --Easier Questions --Harder Questions --7.Density Functional Calculations --7.1.Perspective --7.2.Basic Principles of Density Functional Theory --7.2.1.Preliminaries --7.2.2.Forerunners to Current DFT Methods --7.2.3.Current DFT Methods: The Kohn-Sham Approach --7.3.Applications of Density Functional Theory --7.3.1.Geometries --7.3.2.Energies --7.3.3.Frequencies and Vibrational Spectra --

Text of Note

Note continued:4.2.Development of Quantum Mechanics. The Schrodinger Equation --4.2.1.Origins of Quantum Theory: Blackbody Radiation and the Photoelectric Effect --4.2.2.Radioactivity --4.2.3.Relativity --4.2.4.Nuclear Atom --4.2.5.Bohr Atom --4.2.6.Wave Mechanical Atom and the Schrodinger Equation --4.3.Application of the Schrodinger Equation to Chemistry by Huckel --4.3.1.Introduction --4.3.2.Hybridization --4.3.3.Matrices and Determinants --4.3.4.Simple Huckel Method -- Theory --4.3.5.Simple Huckel Method -- Applications --4.3.6.Strengths and Weaknesses of the Simple Huckel Method --4.3.7.Determinant Method of Calculating the Huckel c's and Energy Levels --4.4.Extended Huckel Method --4.4.1.Theory --4.4.2.Illustration of the EHM: the Protonated Helium Molecule --4.4.3.Extended Huckel Method -- Applications --4.4.4.Strengths and Weaknesses of the Extended Huckel Method --4.5.Summary --References --Easier Questions --Harder Questions --5.Ab initio Calculations --5.1.Perspective --5.2.Basic Principles of the Ab initio Method --5.2.1.Preliminaries --5.2.2.Hartree SCF Method --5.2.3.Hartree-Fock Equations --5.3.Basis Sets --5.3.1.Introduction --5.3.2.Gaussian Functions; Basis Set Preliminaries; Direct SCF --5.3.3.Types of Basis Sets and Their Uses --5.4.Post-Hartree-Fock Calculations: Electron Correlation --5.4.1.Electron Correlation --5.4.2.Mller-Plesset Approach to Electron Correlation --5.4.3.Configuration Interaction Approach to Electron Correlation -- The Coupled Cluster Method --5.5.Applications of the Ab initio Method --5.5.1.Geometries --5.5.2.Energies --5.5.3.Frequencies and Vibrational Spectra --

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