Principles and applications of quantum chemistry / (Record no. 247194)
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| 001 - CONTROL NUMBER | |
| control field | ocn925478442 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | OCoLC |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20190328114813.0 |
| 006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS | |
| fixed length control field | m o d |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr cnu|||unuuu |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 151019t20162016enk ob 000 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | N$T |
| Language of cataloging | eng |
| Description conventions | rda |
| -- | pn |
| Transcribing agency | N$T |
| Modifying agency | N$T |
| -- | IDEBK |
| -- | OCLCF |
| -- | CDX |
| -- | YDXCP |
| -- | EBLCP |
| -- | OPELS |
| -- | CUS |
| -- | IDB |
| -- | VGM |
| -- | OCLCQ |
| -- | U3W |
| -- | MERUC |
| -- | D6H |
| -- | OCLCQ |
| 066 ## - CHARACTER SETS PRESENT | |
| Alternate G0 or G1 character set | (S |
| 019 ## - | |
| -- | 926060532 |
| -- | 928772001 |
| -- | 932329957 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9780128035016 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 0128035013 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| Canceled/invalid ISBN | 9780128034781 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| Canceled/invalid ISBN | 0128034785 |
| 035 ## - SYSTEM CONTROL NUMBER | |
| System control number | (OCoLC)925478442 |
| Canceled/invalid control number | (OCoLC)926060532 |
| -- | (OCoLC)928772001 |
| -- | (OCoLC)932329957 |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QD462 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI |
| Subject category code subdivision | 013050 |
| Source | bisacsh |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 541.28 |
| Edition number | 23 |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Gupta, V. P., |
| Dates associated with a name | 1942- |
| Relator term | author. |
| 245 10 - TITLE STATEMENT | |
| Title | Principles and applications of quantum chemistry / |
| Medium | [electronic resource] |
| Statement of responsibility, etc. | V.P. Gupta. |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Place of production, publication, distribution, manufacture | London, UK : |
| Name of producer, publisher, distributor, manufacturer | Academic Press is an imprint of Elsevier, |
| Date of production, publication, distribution, manufacture, or copyright notice | 2016. |
| 264 #4 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Date of production, publication, distribution, manufacture, or copyright notice | �2016 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 1 online resource |
| 336 ## - CONTENT TYPE | |
| Content type term | text |
| Content type code | txt |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Media type term | computer |
| Media type code | c |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Carrier type term | online resource |
| Carrier type code | cr |
| Source | rdacarrier |
| 588 0# - SOURCE OF DESCRIPTION NOTE | |
| Source of description note | Online resource; title from PDF title page (EBSCO, viewed October 20, 2015). |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | Front Cover; Principles and Applications of Quantum Chemistry; Copyright; Dedication; Contents; List of Figures; List of Tables; Biography; Preface; Acknowledgment; 1 -- Basic Principles of Quantum Chemistry; 1.1 Introduction; 1.2 Particle-Wave Duality; 1.3 Matrix Mechanics and Wave Mechanics; 1.4 Relativistic Quantum Mechanics; 1.5 Schr�odinger Wave Equation; 1.5.1 Time-Independent Schr�odinger Wave Equation; 1.5.2 Schr�odinger Equation in Three-Dimensions; 1.6 Operators-General Properties, Eigenvalues, and Expectation Values; 1.6.1 Some Operators in Quantum Mechanics. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Linkage | 880-01 |
| Formatted contents note | 1.13 Approximate Methods of Solution of Schr�odinger Equation1.13.1 Perturbation Theory; 1.13.2 Variation Method; 1.14 Molecular Symmetry; 1.14.1 Symmetry Elements; 1.14.2 Symmetry Point Groups; 1.14.3 Classification of Point Groups; 1.14.4 Representation of Point Groups and Character Tables; 1.14.4.1 Symmetry of Normal Vibrations of Water Molecule; 1.14.4.2 Symmetry of Electronic Orbitals of Water Molecule; 1.14.5 Symmetry Properties of Eigenfunctions of Hamiltonian; Further Reading; 2 -- Many-Electron Atoms and Self-consistent Fields; 2.1 Wavefunction of Many-Electron Atoms. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 2.2 Slater Determinants for Wavefunctions2.3 Central Field Approximation; 2.4 Self-consistent Field (SCF) Approximation-Hartree Theory; 2.4.1 Hartree-Fock Method; 2.4.1.1 Generalization of the HF method to a many-electron atom; 2.4.2 Interpretation of the Eigenvalues of the Fock Operator; 2.5 Electronic Configuration and Electronic States; 2.6 Restricted and Unrestricted Wavefunctions; References; Further Reading; 3 -- Self-consistent Field Molecular Orbital Theory; 3.1 Introduction; 3.2 Born-Oppenheimer Approximation; 3.3 Chemical Bonding and Structure of Molecules. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 3.4 Molecular Orbitals as Linear Contribution of Atomic Orbitals (LCAO)3.4.1 Molecular Orbital Treatment of H2+ Molecule; 3.4.2 LCAO-MO Theory for Hydrogen Molecule; 3.4.2.1 Shortcoming of MO Wavefunctions; 3.5 VB Theory for Hydrogen Molecule-Heitler-London Model; 3.5.1 Shortcoming of VB Theory; 3.6 One-Electron Density Function and Charge Distribution in Hydrogen Molecule; 3.7 Formation of Molecular Quantum Numbers for Diatomic Molecules; 3.7.1 Scripts Giving Information on the Wavefunction Symmetry; 3.8 HF Theory of Molecules; 3.8.1 HF Formalism; 3.8.2 Roothan Formalism. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Quantum chemistry. |
| 650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | SCIENCE |
| General subdivision | Chemistry |
| -- | Physical & Theoretical. |
| Source of heading or term | bisacsh |
| 650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Quantum chemistry. |
| Source of heading or term | fast |
| Authority record control number | (OCoLC)fst01085086 |
| 655 #4 - INDEX TERM--GENRE/FORM | |
| Genre/form data or focus term | Electronic books. |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Print version: |
| International Standard Book Number | 0128034785 |
| -- | 9780128034781 |
| Record control number | (OCoLC)919014656 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Materials specified | ScienceDirect |
| Uniform Resource Identifier | http://www.sciencedirect.com/science/book/9780128034781 |
| 880 8# - ALTERNATE GRAPHIC REPRESENTATION | |
| Linkage | 505-01/(S |
| a | 1.6.2 Properties of Operators1.6.2.1 Commutation Properties of Linear and Angular Momentum Operators; 1.7 Postulates of Quantum Mechanics; 1.8 Hydrogen Atom; 1.8.1 Solution of Schr�odinger Equation for Hydrogen-Like Atoms; 1.8.1.1 Solution of the (Sz (BEquations; 1.8.1.2 Solution of the (Sk (BEquations; 1.8.1.3 Solution of the Radial Equation; 1.8.2 The Charge-Cloud Interpretation of (S\(B; 1.8.3 Normal State of the Hydrogen Atom; 1.9 Atomic Orbitals; 1.10 Electron Spin; 1.10.1 Spin Orbitals; 1.11 Linear Vector Space and Matrix Representation; 1.11.1 Dirac's Ket and Bra Notations; 1.12 Atomic Units. |
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