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Computational chemistry using the PC / Donald W. Rogers.
Chemistry Library - Books QD39.3.E46 R64 2003
Available
- Format:
- Book
- Author/Creator:
- Rogers, Donald, 1932-
- Language:
- English
- Subjects (All):
- Chemistry--Data processing.
- Chemistry.
- Chemistry--Mathematics.
- Physical Description:
- xx, 349 pages : illustrations ; 24 cm
- Edition:
- Third edition.
- Place of Publication:
- Hoboken, N.J. : Wiley-Interscience, [2003]
- Summary:
- Because of advances in technology, PC users can now model chemical phenomena which only a few years earlier required a supercomputer. With processing capabilities moving forward so rapidly, a current introduction to computational chemistry should utilize today's generally available machines.
- Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared toward an advanced undergraduate or introductory graduate course, this Third Edition contains revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital calculations.
- With significant changes made to adjust for improved technology and increased computer literacy of today's student, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
- Contents:
- Chapter 1. Iterative Methods 1
- Iterative Methods 1
- An Iterative Algorithm 2
- Blackbody Radiation 2
- Radiation Density 3
- Wien's Law 4
- The Planck Radiation Law 4
- The Newton-Raphson Method 7
- Numerical Integration 9
- Simpson's Rule 10
- Efficiency and Machine Considerations 13
- Elements of Single-Variable Statistics 14
- The Gaussian Distribution 15
- Molecular Speeds 19
- Chapter 2. Applications of Matrix Algebra 31
- Matrix Addition 31
- Matrix Multiplication 33
- Division of Matrices 34
- Powers and Roots of Matrices 35
- Matrix Polynomials 36
- The Least Equation 37
- Importance of Rank 38
- Importance of the Least Equation 38
- Special Matrices 39
- The Transformation Matrix 41
- Complex Matrices 42
- What's Going On Here? 42
- Linear Nonhomogeneous Simultaneous Equations 45
- Algorithms 47
- Matrix Inversion and Diagonalization 51
- Chapter 3. Curve Fitting 59
- Information Loss 60
- The Method of Least Squares 60
- Least Squares Minimization 61
- Linear Functions Passing Through the Origin 62
- Linear Functions Not Passing Through the Origin 63
- Quadratic Functions 65
- Polynomials of Higher Degree 68
- Statistical Criteria for Curve Fitting 69
- Reliability of Fitted Parameters 70
- Reliability of Fitted Polynomial Parameters 76
- Multivariate Least Squares Analysis 80
- Error Analysis 86
- Chapter 4. Molecular Mechanics: Basic Theory 93
- The Harmonic Oscillator 93
- The Two-Mass Problem 95
- Polyatomic Molecules 97
- Molecular Mechanics 98
- Ethylene: A Trial Run 100
- The Geo File 102
- The Output File 103
- TINKER 108
- The GUI Interface 112
- Parameterization 113
- The Energy Equation 114
- Sums in the Energy Equation: Modes of Motion 115
- Cross Terms 128
- Chapter 5. Molecular Mechanics II: Applications 131
- Coupling 131
- Normal Coordinates 136
- Normal Modes of Motion 136
- An Introduction to Matrix Formalism for Two Masses 138
- The Hessian Matrix 140
- Why So Much Fuss About Coupling? 143
- The Enthalpy of Formation 144
- Enthalpy of Reaction 147
- Enthalpy of Reaction at Temperatures [not equal] 298 K 150
- Population Energy Increments 151
- Torsional Modes of Motion 153
- Pi Electron Calculations 155
- Strain Energy 158
- False Minima 158
- Dihedral Driver 160
- Full Statistical Method 161
- Entropy and Heat Capacity 162
- Free Energy and Equilibrium 163
- Chapter 6. Huckel Molecular Orbital Theory I: Eigenvalues 169
- Exact Solutions of the Schroedinger Equation 170
- Approximate Solutions 172
- The Huckel Method 176
- The Expectation Value of the Energy: The Variational Method 178
- Huckel Theory and the LCAO Approximation 183
- Homogeneous Simultaneous Equations 185
- The Secular Matrix 186
- Finding Eigenvalues by Diagonalization 187
- Rotation Matrices 188
- Generalization 189
- The Jacobi Method 191
- Programs QMOBAS and TMOBAS 194
- Chapter 7. Huckel Molecular Orbital Theory II: Eigenvectors 201
- Recapitulation and Generalization 201
- The Matrix as Operator 207
- The Huckel Coefficient Matrix 207
- Chemical Application: Charge Density 211
- Chemical Application: Dipole Moments 213
- Chemical Application: Bond Orders 214
- Chemical Application: Delocalization Energy 215
- Chemical Application: The Free Valency Index 217
- Chemical Application: Resonance (Stabilization) Energies 217
- Extended Huckel Theory
- Wheland's Method 219
- Hoffman's EHT Method 221
- The Programs 223
- Chapter 8. Self-Consistent Fields 231
- Beyond Huckel Theory 231
- Elements of the Secular Matrix 232
- The Helium Atom 235
- A Self-Consistent Field Variational Calculation of IP for the Helium Atom 236
- The STO-xG Basis Set 242
- The Hydrogen Atom: An STO-1G "Basis Set" 243
- Semiempirical Methods 248
- PPP Self-Consistent Field Calculations 248
- The PPP-SCF Method 249
- Ethylene 252
- Spinorbitals, Slater Determinants, and Configuration Interaction 255
- The Programs 256
- Chapter 9. Semiempirical Calculations on Larger Molecules 263
- The Hartree Equation 263
- Exchange Symmetry 266
- Electron Spin 267
- Slater Determinants 269
- The Hartree-Fock Equation 273
- The Fock Equation 276
- The Roothaan-Hall Equations 278
- The Semiempirical Model and Its Approximations: MNDO, AM1, and PM3 279
- The Programs 283
- Normal Coordinates 285
- Dipole Moments 289
- Energies of Larger Molecules 289
- Chapter 10. Ab Initio Molecular Orbital Calculations 299
- The GAUSSIAN Implementation 299
- How Do We Determine Molecular Energies? 301
- Why Is the Calculated Energy Wrong? 306
- Can the Basis Set Be Further Improved? 306
- Hydrogen 308
- Gaussian Basis Sets 309
- Electron Correlation 312
- G2 and G3 313
- Energies of Atomization and Ionization 315
- The GAMESS Implementation 317
- The Thermodynamic Functions 319
- Koopmans's Theorem and Photoelectron Spectra 323
- Larger Molecules I Isodesmic Reactions 324
- Larger Molecules II Density Functional Theory 327.
- Notes:
- Includes bibliographical references (pages 333-338) and index.
- ISBN:
- 0471428000
- OCLC:
- 52312484
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