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Quantum chemistry : (Record no. 82870)

000 -LEADER
fixed length control field 07349nam a2200733 i 4500
001 - CONTROL NUMBER
control field 9780750338271
003 - CONTROL NUMBER IDENTIFIER
control field IOP
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20230516170252.0
006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS
fixed length control field m eo d
007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION
fixed length control field cr bn |||m|||a
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field 211108s2021 enka fob 000 0 eng d
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9780750338271
Qualifying information ebook
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9780750338264
Qualifying information mobi
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
Canceled/invalid ISBN 9780750338257
Qualifying information print
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
Canceled/invalid ISBN 9780750338288
Qualifying information myPrint
024 7# - OTHER STANDARD IDENTIFIER
Standard number or code 10.1088/978-0-7503-3827-1
Source of number or code doi
035 ## - SYSTEM CONTROL NUMBER
System control number (CaBNVSL)thg00082712
035 ## - SYSTEM CONTROL NUMBER
System control number (OCoLC)1276775778
040 ## - CATALOGING SOURCE
Original cataloging agency CaBNVSL
Language of cataloging eng
Description conventions rda
Transcribing agency CaBNVSL
Modifying agency CaBNVSL
050 #4 - LIBRARY OF CONGRESS CALL NUMBER
Classification number QD462
Item number .T43 2021eb
072 #7 - SUBJECT CATEGORY CODE
Subject category code PNRP
Source bicssc
072 #7 - SUBJECT CATEGORY CODE
Subject category code SCI013050
Source bisacsh
082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER
Classification number 541/.28
Edition number 23
100 1# - MAIN ENTRY--PERSONAL NAME
Personal name Thakkar, Ajit J.,
Relator term author.
9 (RLIN) 70603
245 10 - TITLE STATEMENT
Title Quantum chemistry :
Remainder of title a concise introduction for students of physics, chemistry, biochemistry and materials science /
Statement of responsibility, etc. Ajit J. Thakkar.
250 ## - EDITION STATEMENT
Edition statement Third edition.
264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE
Place of production, publication, distribution, manufacture Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) :
Name of producer, publisher, distributor, manufacturer IOP Publishing,
Date of production, publication, distribution, manufacture, or copyright notice [2021]
300 ## - PHYSICAL DESCRIPTION
Extent 1 online resource (various pagings) :
Other physical details illustrations.
336 ## - CONTENT TYPE
Content type term text
Source rdacontent
337 ## - MEDIA TYPE
Media type term electronic
Source isbdmedia
338 ## - CARRIER TYPE
Carrier type term online resource
Source rdacarrier
490 1# - SERIES STATEMENT
Series statement [IOP release $release]
490 1# - SERIES STATEMENT
Series statement IOP ebooks. [2021 collection]
500 ## - GENERAL NOTE
General note "Version: 202110"--Title page verso.
504 ## - BIBLIOGRAPHY, ETC. NOTE
Bibliography, etc. note Includes bibliographical references.
505 0# - FORMATTED CONTENTS NOTE
Formatted contents note 1. Molecular symmetry -- 1.1. Symmetry operations and elements -- 1.2. How to classify molecules by symmetry? -- 1.3. Implications of symmetry
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 2. Basic quantum mechanics -- 2.1. Wave functions specify a system's state -- 2.2. Operators represent observables -- 2.3. Schr�odinger's equation -- 2.4. Measured and average values
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 3. Translation and vibration -- 3.1. A particle in a wire -- 3.2. A harmonic oscillator
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 4. Symmetry and degeneracy -- 4.1. A particle in a rectangular plate -- 4.2. Symmetry leads to degeneracy -- 4.3. Probabilities in degenerate states -- 4.4. Are degenerate wave functions unique? -- 4.5. Symmetry of wave functions
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 5. Rotational motion -- 5.1. A particle on a ring -- 5.2. A particle on a sphere -- 5.3. The rigid rotor model
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 6. Electronic motion : the hydrogen atom -- 6.1. The clamped nucleus approximation -- 6.2. Atomic units and the electronic Hamiltonian -- 6.3. The hydrogen atom -- 6.4. Hydrogen-like ions -- 6.5. Perturbation theory
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 7. A molecular prototype : the hydrogen molecular-ion -- 7.1. Introduction -- 7.2. The LCAO model -- 7.3. LCAO potential energy curves -- 7.4. The variation method -- 7.5. Beyond the LCAO model -- 7.6. Vibrational force constant and dissociation energy -- 7.7. Lessons for other molecules
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 8. A mean field model for many-electron systems -- 8.1. The helium atom -- 8.2. Spin and the Pauli postulate -- 8.3. Electron densities -- 8.4. The Hartree-Fock model : assumptions and equations -- 8.5. Atoms -- 8.6. Diatomic molecules -- 8.7. Limitations of the Hartree-Fock model
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 9. The H�uckel model -- 9.1. The H�uckel model : assumptions and equations -- 9.2. Nonbranched chains -- 9.3. Monocyclic rings -- 9.4. Other planar conjugated hydrocarbons -- 9.5. Charges, bond orders, and reactivity -- 9.6. The H�uckel model is not quantitative
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 10. Handling electron correlation -- 10.1. Electron correlation in two-electron systems -- 10.2. Post-Hartree-Fock methods -- 10.3. The Kohn-Sham model
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note 11. Computational quantum chemistry -- 11.1. Everyone does computations now -- 11.2. Practical calculations -- 11.3. Selecting a basis set -- 11.4. KS-DFT calculations -- 11.5. Potential energy surfaces and properties
505 8# - FORMATTED CONTENTS NOTE
Formatted contents note Appendices. Appendix A. Systems with time-independent potentials -- Appendix B. Perturbation theory -- Appendix C. Solving matrix Hartree-Fock equations -- Appendix D. Reference material -- Appendix E. Problem hints and solutions -- Appendix F. Resources for study and exploration.
520 3# - SUMMARY, ETC.
Summary, etc. This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. This book is designed to help the novice user of these tools achieve a basic understanding of the underlying concepts of quantum chemistry. The emphasis is on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundational text. This new edition features extensive changes to increase clarity and to accommodate new material, including additional problems. a comprehensive list of resources and an introduction to computational quantum chemistry, while preserving the book's concise and accessible nature.
521 ## - TARGET AUDIENCE NOTE
Target audience note Undergraduate students in chemistry, materials, biophysics, and physics.
530 ## - ADDITIONAL PHYSICAL FORM AVAILABLE NOTE
Additional physical form available note Also available in print.
538 ## - SYSTEM DETAILS NOTE
System details note Mode of access: World Wide Web.
538 ## - SYSTEM DETAILS NOTE
System details note System requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.
545 ## - BIOGRAPHICAL OR HISTORICAL DATA
Biographical or historical data Ajit Thakkar was born in India in the year that she promulgated her constitution and became a republic. Ajit left home at 17 to explore the West. A circuitous, bumpy, and year-long journey led him to Queen's University in Kingston, Canada. He enrolled in and followed an engineering degree program for two years but a life-altering summer job as a research assistant to a theoretical chemist motivated him to switch to chemistry. He earned his theoretical chemistry PhD in 1976. After four post-doctoral years, he began an independent academic career at the University of Waterloo. Another four years later, he moved to the University of New Brunswick in Fredericton where he remains. He is currently a Professor Emeritus. Several academic awards and honors have come his way over the years for his nearly 300 published research papers on the theoretical and computational prediction of molecular properties and interactions. More than twenty of his former research students now hold university positions in countries ranging from Namibia to the USA. His service to the scientific community includes a longish period (2007-21) as the Editor of a journal that changed name from Journal of Molecular Structure (THEOCHEM) to Computational and Theoretical Chemistry during his tenure. He remains associated with the journal as an Editor Emeritus. He now has more time to pursue his other passions: travel, photography, philosophy, and grandchildren.
588 0# - SOURCE OF DESCRIPTION NOTE
Source of description note Title from PDF title page (viewed on November 8, 2021).
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Quantum chemistry.
9 (RLIN) 14628
650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Quantum & theoretical chemistry.
Source of heading or term bicssc
9 (RLIN) 70604
650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Quantum science.
Source of heading or term bisacsh
9 (RLIN) 70128
710 2# - ADDED ENTRY--CORPORATE NAME
Corporate name or jurisdiction name as entry element Institute of Physics (Great Britain),
Relator term publisher.
9 (RLIN) 11622
776 08 - ADDITIONAL PHYSICAL FORM ENTRY
Relationship information Print version:
International Standard Book Number 9780750338257
-- 9780750338288
830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE
Uniform title IOP (Series).
Name of part/section of a work Release 21.
9 (RLIN) 70605
830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE
Uniform title IOP ebooks.
Name of part/section of a work 2021 collection.
9 (RLIN) 70606
856 40 - ELECTRONIC LOCATION AND ACCESS
Uniform Resource Identifier <a href="https://iopscience.iop.org/book/978-0-7503-3827-1">https://iopscience.iop.org/book/978-0-7503-3827-1</a>
942 ## - ADDED ENTRY ELEMENTS (KOHA)
Koha item type eBooks

No items available.