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024 7 _a10.1088/978-0-7503-3827-1
_2doi
035 _a(CaBNVSL)thg00082712
035 _a(OCoLC)1276775778
040 _aCaBNVSL
_beng
_erda
_cCaBNVSL
_dCaBNVSL
050 4 _aQD462
_b.T43 2021eb
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541/.28
_223
100 1 _aThakkar, Ajit J.,
_eauthor.
_970603
245 1 0 _aQuantum chemistry :
_ba concise introduction for students of physics, chemistry, biochemistry and materials science /
_cAjit J. Thakkar.
250 _aThird edition.
264 1 _aBristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) :
_bIOP Publishing,
_c[2021]
300 _a1 online resource (various pagings) :
_billustrations.
336 _atext
_2rdacontent
337 _aelectronic
_2isbdmedia
338 _aonline resource
_2rdacarrier
490 1 _a[IOP release $release]
490 1 _aIOP ebooks. [2021 collection]
500 _a"Version: 202110"--Title page verso.
504 _aIncludes bibliographical references.
505 0 _a1. Molecular symmetry -- 1.1. Symmetry operations and elements -- 1.2. How to classify molecules by symmetry? -- 1.3. Implications of symmetry
505 8 _a2. 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 _a3. Translation and vibration -- 3.1. A particle in a wire -- 3.2. A harmonic oscillator
505 8 _a4. 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 _a5. Rotational motion -- 5.1. A particle on a ring -- 5.2. A particle on a sphere -- 5.3. The rigid rotor model
505 8 _a6. 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 _a7. 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 _a8. 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 _a9. 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 _a10. 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 _a11. 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 _aAppendices. 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 _aThis 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 _aUndergraduate students in chemistry, materials, biophysics, and physics.
530 _aAlso available in print.
538 _aMode of access: World Wide Web.
538 _aSystem requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.
545 _aAjit 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 _aTitle from PDF title page (viewed on November 8, 2021).
650 0 _aQuantum chemistry.
_914628
650 7 _aQuantum & theoretical chemistry.
_2bicssc
_970604
650 7 _aQuantum science.
_2bisacsh
_970128
710 2 _aInstitute of Physics (Great Britain),
_epublisher.
_911622
776 0 8 _iPrint version:
_z9780750338257
_z9780750338288
830 0 _aIOP (Series).
_pRelease 21.
_970605
830 0 _aIOP ebooks.
_p2021 collection.
_970606
856 4 0 _uhttps://iopscience.iop.org/book/978-0-7503-3827-1
942 _cEBK
999 _c82870
_d82870