did-you-know? rent-now

Amazon no longer offers textbook rentals. We do!

did-you-know? rent-now

Amazon no longer offers textbook rentals. We do!

We're the #1 textbook rental company. Let us show you why.

9780471972426

Quantum Chemical Methods in Main-Group Chemistry

by ;
  • ISBN13:

    9780471972426

  • ISBN10:

    0471972428

  • Edition: 1st
  • Format: Hardcover
  • Copyright: 1998-11-03
  • Publisher: Wiley
  • Purchase Benefits
  • Free Shipping Icon Free Shipping On Orders Over $35!
    Your order must be $35 or more to qualify for free economy shipping. Bulk sales, PO's, Marketplace items, eBooks and apparel do not qualify for this offer.
  • eCampus.com Logo Get Rewarded for Ordering Your Textbooks! Enroll Now
List Price: $514.07 Save up to $1.57
  • Buy New
    $512.50
    Add to Cart Free Shipping Icon Free Shipping

    PRINT ON DEMAND: 2-4 WEEKS. THIS ITEM CANNOT BE CANCELLED OR RETURNED.

Supplemental Materials

What is included with this book?

Summary

Quantum Chemical Methods In Main-Group Chemistry Thomas M. Klap?tke Axel Schulz University of Munich, Germany With an invited chapter by Richard D. Harcourt University of Melbourne, Australia Computational quantum chemistry has emerged in recent years as a key tool for the elucidation of molecular structure and molecular properties. However, it is still sometimes regarded as a highly theoretical subject of limited practical value. In this book the authors emphasize the strong link between quantum chemical calculations and experiment. The book is a fascinating blend of theory and experiment, and deals with topical and interesting molecules, using state-of-the-art techniques and accompanied by full explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and systematic manner. Sufficient theory is provided to enable the reader to come to terms with the primary features of the methodology. In Part II, numerous applications of these procedures are described. These applications provide extensive consideration of highly topical and interesting modern chemistry, and also illustrate aspects of the methodology. Part III, which is new in the English edition, is written by Professor Richard D. Harcourt. To provide a fully balanced approach to the subject, this part provides valence bond descriptions, and considerable attention is given to the use of Pauling three-electron bonds and increased valence structures. Relevant valence-bond concepts are reviewed briefly in the first chapters of Part III. Quantum Mechanical Methods in Main-Group Chemistry provides an invaluable link between computational quantum chemical techniques and practical, modern chemistry. As such, it is an important resource for both the advanced undergraduate and postgraduate student, and also for the more experienced researcher.

Author Biography

Thomas Matthias Klapötke is a German inorganic chemist. He was Professor of Inorganic Chemistry at University of Glasgow from 1992 to 1997. Since 1997, he has been Professor of Inorganic Chemistry at the Ludwig Maximilian University of Munich. Axel Schulz is the author of Quantum Chemical Methods in Main-Group Chemistry published by Wiley.

Table of Contents

Series Preface ix(2)
Preface xi(2)
Acknowledgements xiii(2)
Units and Conversion Factors xv
PART I THEORETICAL BACKGROUND OF AB INITIO CALCULATIONS 5(120)
1 Quantum Mechanical Basics
5(32)
1.1 Nomenclature, Atomic Units and Symbols
5(3)
1.1.1 Nomenclature
5(2)
1.1.2 Atomic units
7(1)
1.2 Quantum Mechanical Postulates (in the Schrodinger Concept)
8(4)
1.3 The Hydrogen Atom
12(8)
1.3.1 Splitting degeneracy
15(5)
1.4 The Pauli Exclusion Principle
20(2)
1.5 Heisenberg's Uncertainty Principle
22(3)
1.6 The Variation Principle
25(1)
1.7 The Schrodinger Equation of a Multi-electron System
26(2)
1.8 The Born-Oppenheimer Approximation
28(3)
1.9 The Physical Nature of the Chemical Bond
31(6)
2 SCF Calculations
37(24)
2.1 The Hartree-Fock Method
37(4)
2.2 The Roothaan-Hall Method
41(2)
2.3 Closed-and Open-shell Systems
43(2)
2.4 Stability of the Wave Function
45(1)
2.5 The General Procedure of an ab initio Program
46(3)
2.6 Minimization Strategies
49(12)
3 The Electron Correlation
61(15)
3.1 Post-HF Methods-Explicit Consideration of the Electron Correlation
61(8)
3.1.1 Configuration interaction (CI)
61(3)
3.1.2 MPhiller-Plesset perturbation theory
64(3)
3.1.3 Coupled-cluster theory
67(2)
3.2 Density Functional Theory
69(3)
3.3 A Comparison of ab initio Methods and Their Limitations
72(4)
4 Relativistic Effects
76(7)
4.1 Kinematic Effects
76(1)
4.2 Spin-Orbit Coupling
76(1)
4.3 The Impact of Relativistic Effects
77(3)
4.3.1 Silver and gold
78(1)
4.3.2 The aurophilicity of gold
78(1)
4.3.3 Mercury
79(1)
4.4 The Pseudopotential Method
80(3)
5 Normal Coordinates and Frequency Analysis
83(16)
5.1 Calculation of the Harmonic Vibrational Frequencies
83(6)
5.2 Thermodyamics
89(4)
5.3 Intrinsic Stability, Reaction Path and Intrinsic Reaction Coordinates
93(6)
6 Population Analysis
99(6)
6.1 Natural Population Analysis (NPA)
99(3)
6.2 Comparison between NPA and Mulliken Population Analysis
102(1)
6.3 Bond Order
103(2)
6.3.1 NLMO bond order (after Reed and Schleyer)
103(2)
7 Basis Sets
105(14)
7.1 Slater versus Gauss Functions
105(4)
7.2 Minimal Basis Sets
109(2)
7.3 Extended Basis Sets
111(4)
7.4 The Basis Set Superposition Error
115(4)
References
119(6)
PART II APPLIED COMPUTATIONAL QUANTUM CHEMISTRY 125(92)
8 Group 1
125(10)
8.1 Superalkalis
125(4)
8.2 Poly-lithium Clusters
129(1)
8.3 Ammonia and Lithiated Ammonia
130(2)
8.4 Hypervalency and Hypercoordination
132(3)
9 Group 2
135(8)
9.1 Alkaline Earth Hydrides
135(2)
9.2 Alkaline Earth Dihalides
137(2)
9.3 The Laplacian of the Electron Density for the MX(2) Molecules (M=Ca, Sr, Ba; X=H, F)
139(4)
10 Group 13
143(6)
10.1 The B-N Bond of Classical Donor-Acceptor Complexes
143(3)
10.2 The Stability of the Hydrides and Halogenides of Group 13
146(3)
11 Group 14
149(18)
11.1 Pie Bonding in Group 14
149(3)
11.2 Stability of Inorganic and Organic Pb(II) and Pb(IV) Compounds
152(8)
11.3 Relativistic Effects in Group 14
160(2)
11.4 Hyperconjugation, Anomeric Effect and Bohlmann Effect
162(5)
12 Group 15
167(14)
12.1 The Oxides of Nitrogen: Nitrosyl Azide, N(4)O
167(3)
12.2 Covalent Azides
170(7)
12.3 Nitrosyl Trifluoride, ONF(3)
177(2)
12.4 The Structures of Radical Cations R(2)N-NR(2)(+)
179(2)
13 Group 16
181(14)
13.1 The NBO Analysis of SO(2) and SO(3)
181(1)
13.2 Selenium-Nitrogen Compounds: the Cation [(SeCl(2))(2)N](+)
182(5)
13.3 Selenium-Nitrogen Compounds: the Cation [(SeCl)(2)N](+)
187(4)
13.4 The Hexamethylchalcogens, Me(6)E (E=S, Se, Te)
191(1)
13.5 Protonated Hydrogen Sulfide: the Pentacoordinated Sulfonium Trication SH(5)(3+)
191(1)
13.6 The Dihalogenodimethylselenium Compounds, Me(2)SeX(2) (X=F, Cl, Br, I, At)
192(3)
14 Group 17
195(6)
14.1 Interhalogen Cations
195(2)
14.2 The Structure of CrF(6)
197(4)
15 Group 18
201(10)
15.1 Dihelium
201(1)
15.2 Neutral Helium Compounds: HeBeO
201(3)
15.3 Xenondifluoride
204(3)
15.4 Nitrogen Compounds of the Noble Gases
207(2)
15.5 Gold Compounds of the Noble Gases
209(2)
References
211(6)
PART III QUALITATIVE VALENCE BOND DESCRIPTIONS OF THE ELECTRONIC STRUCTURES OF SOME ELECTRON-RICH MOLECULES, USING INCREASED-VALENCE THEORY 217(34)
16 Increased-valence Structures
217(34)
16.1 Introduction
217(1)
16.2 The One-electron bond
218(1)
16.3 The Electron-pair Bond
218(2)
16.4 The Three-electron Bond, or Three-electron Half-bond: Theory and Examples
220(4)
16.4.1 Theory
220(1)
16.4.2 Examples
221(3)
16.5 Two Lone Pairs of Electrons; Non-bonded Repulsions
224(1)
16.6 Four-electron Three-center Bonding Units
224(2)
16.7 Increased-valence Structures Obtained by Spin-pairing the Odd-electron of a Three-electron Bond with the Odd-electron of an Atom
226(5)
16.7.1 Examples: FO(2), FO(2)F and FO(2)NO
228(2)
16.7.2 Example: O(3)
230(1)
16.8 Increased-valence Structures Obtained by Spin-pairing the Anti-bonding Electrons of Two Three-electron Bond Structures
231(3)
16.8.1 Examples: I(4)(2-), ONNO
232(1)
16.8.2 O(4) and S(2)I(4)(2+)
233(1)
16.9 Increased-valence Structures Obtained by Delocalization of a Non-bonding Electron into a Localized Bonding MO
234(6)
16.9.1 Examples: FO(2)F, O(3), I(4)(2-), N(2)O, and NO(2)
235(1)
16.9.2 Example: O(2)N-NO(2)
235(4)
16.9.3 Examples: O(2)N-NO and ON-NO
239(1)
16.9.4 NO(3), ONOO, ONONO(2), and ONOONO
239(1)
16.10 Delocalization of a Non-bonding Electron into an Antibonding LMO
240(1)
16.11 Increased-valence Structures for Four-electron Three-centre Bonding Units: Further Details
241(3)
16.11.1 Increased-valence structures and orthogonal three-centre MOs
242(1)
16.11.2 Increased-valence structures and donor-acceptor complexes
243(1)
16.12 Gas-phase Nucleophilic Substitution Reactions
244(2)
16.13 Hydrogen Bonding, Increased-valence Structure, and Approximate Molecular Orbital Theory
246(1)
16.14 NO + NCO (XXX) N(2)O + CO and NO + NCO (XXX) N(2) + CO(2)
247(2)
16.15 Six-electron Five-center Bonding
249(1)
16.16 Conclusions
250(1)
References 251(4)
Index 255

Supplemental Materials

What is included with this book?

The New copy of this book will include any supplemental materials advertised. Please check the title of the book to determine if it should include any access cards, study guides, lab manuals, CDs, etc.

The Used, Rental and eBook copies of this book are not guaranteed to include any supplemental materials. Typically, only the book itself is included. This is true even if the title states it includes any access cards, study guides, lab manuals, CDs, etc.

Rewards Program