Exploring Chemistry with Electronic Structure Methods (Foresman J. B., Frisch A.)

Exploring Chemistry with Electronic Structure Methods

Автор(ы):Foresman J. B., Frisch A.
06.10.2007
Год изд.:1996
Описание: Exploring Chemistry with Electronic Structure Methods serves as an introduction to the capabilities of and procedures for this variety of computational chemistry. It is designed to teach you how to use electronic structure modeling to investigate the chemical phenomena of interest to you. This work was developed using the Gaussian series of computational chemistry programs for all of its specific examples and exercises (specifically Gaussian 94). Other program(s) could be substituted, provided that the necessary features and capabilities were available. Gaussian is capable of predicting many properties of molecules and reactions, including the following:Molecular energies and structures; Energies and structures of transition states; Bond and reaction energies; Molecular orbitals; Multipole moments and etc. Computations can be carried out on systems in the gas phase or in solution, and in their ground state or in an excited state. Gaussian can serve as a powerful tool for exploring areas of chemical interest like substituent effects, reaction mechanisms, potential energy surfaces, and excitation energies.
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Part 1: Essential Concepts & Techniques
  Chapter 1: Computational Models & Model Chemistries [3]
    An Overview of Computational Chemistry [3]
    Molecular Mechanics [4]
    Electronic Structure Methods [5]
    Model Chemistries [7]
    Defining Model Chemistries [9]
    References [11]
  Chapter 2: Single Point Energy Calculations [13]
    Setting Up Energy Calculations [13]
    The Route Section [14]
    The Title Section [15]
    The Molecule Specification Section [15]
    Multi-Step Jobs [15]
    Locating Results in Gaussian Output [16]
    Standard Orientation Geometry [16]
    Energy [17]
    Molecular Orbitals and Orbital Energies [18]
    Charge Distribution [20]
    Dipole and Higher Multipole Moments [20]
    CPU Time and Other Resource Usage [21]
    Predicting NMR Properties [21]
    Exercises [22]
    References [37]
  Chapter 3: Geometry Optimizations [39]
    Potential Energy Surfaces [39]
    Locating Minima [40]
    Convergence Criteria [41]
    Preparing Input for Geometry Optimizations [42]
    Examining Optimization Output [43]
    Locating Transition Structures [46]
    Handling Difficult Optimization Cases [47]
    Exercises [49]
    References [59]
  Chapter 4: Frequency Calculations [61]
    Predicting IR and Raman Spectra [61]
    Input for Frequency Jobs [62]
    Frequencies and Intensities [63]
    Normal Modes [65]
    Thermochemistry [66]
    Zero-Point Energy and Thermal Energy [68]
    Polarizability and HyperpolarizabHity [69]
    Characterizing Stationary Points [70]
    Exercises [76]
    References [90]
Part 2: Model Chemistries
    Introduction [93]
    Model Chemistries [93]
    Terminology [95]
    Recommendations for Selecting Research Models [96]
  Chapter 5: Basis Set Effects [97]
    Minimal Basis Sets [97]
    Split Valence Basis Sets [98]
    Polarized Basis Sets [98]
    Diffuse Functions [99]
    High Angular Momentum Basis Sets [100]
    Basis Sets for Post-Third-Row Atoms [101]
    Exercises [103]
    References [110]
  Chapter 6: Selecting an Appropriate Theoretical Method [111]
    Using Semi-Empirical Methods [111]
    Limitations of Semi-Empirical Methods [113]
    Electron Correlation and Post-SCF Methods [114]
    The Limits of Hartree-Fock Theory [115]
    The MPn Methods [116]
    Coupled Cluster and Quadratic Configuration Interaction Methods [117]
    Density Functional Theory Methods [118]
    Resource Usage [121]
    Exercises [124]
    References [139]
  Chapter 7: High Accuracy Energy Models [141]
    Predicting Thermochemistry [141]
    Atomization Energies [141]
    Electron Affinities [142]
    lonization Potentials [143]
    Proton Affinities [143]
    Evaluating Model Chemistries [144]
    The G2 Molecule Set (and Pitfalls in Its Interpretation) [144]
    Relative Accuracies of Selected Model Chemistries [146]
Part 3: Applications
    Compound Methods [150]
    Gaussian-1 and Gaussian-2 Theories [150]
    Complete Basis Set Methods [154]
    Exercises [159]
    References [160]
  Chapter 8: Studying Chemical Reactions and Reactivity [165]
    Interpreting the Electron Density [165]
    Computing Enthalpies of Reaction [166]
    Studying Potential Energy Surfaces [169]
    Potential Energy Surface Scans [171]
    Reaction Path Following [173]
    Running IRC Calculations [173]
    Exploring a Potential Energy Surface [175]
    Molecular Dissociation of Formaldehyde [175]
    The 1,2 Hydrogen Shift Reaction [178]
    A Final Note on IRC Calculations [181]
    Isodesmic Reactions [181]
    Limitations of Isodesmic Reactions [183]
    Exercises [185]
    References [211]
  Chapter 9: Modeling Excited States [213]
    Running Excited State Calculations [213]
    Cl-Singles Output [215]
    Excited State Optimizations and Frequencies [216]
    Exercises [218]
    References [235]
  Chapter 10: Modeling Systems in Solution [237]
    Reaction Field Models of Solvation [237]
    Limitations of the Onsager Model [238]
    Running SCRF Calculations [239]
    Molecular Volume Calculations [239]
    Locating Results in Gaussian Output [240]
    Exercises [242]
    References [248]
  Appendix A: The Theoretical Background [253]
    The Schrodinger Equation [253]
    The Molecular Hamiltonian [255]
    Atomic Units [256]
    The Born-Oppenheimer Approximation [256]
    Restrictions on the Wavefunction [257]
    Hartree-Fock Theory [258]
    Molecular Orbitals [259]
    Basis Sets [261]
    The Variational Principle [262]
    The Roothaan-Hall Equations [263]
    Open Shell Methods [264]
    Electron Correlation Methods [265]
    Configuration Interaction [265]
    Moller-Plesset Perturbation Theory [267]
    Density Functional Theory [272]
    The Complete Basis Set Extrapolation [278]
    References [282]
  Appendix B: Overview of Gaussian Input [285]
    Input File Sections [285]
    The Route Section [286]
    More Complex Z-Matrices [289]
    Using Variables in a Z-matrix [290]
    Multi-Step Jobs [294]
    Index [297]
  Exercise QS.1: Water Single Point Energy
  Exercise QS.2: Converting a PDB File
  Exercise QS.3: Sample Gaussian Output
    Example 2.1: Formaldehyde Single Point Energy [16]
    Example 2.2: Methane NMR Shielding Constants [21]
  Exercise 2.1: Propene Single Point Energy [22]
  Exercise 2.2: 1,2-Dichloro-1,2-Difluoroethane Conformer Energies [24]
  Exercise 2.3: Acetone Compared to Formaldehyde [26]
  Exercise 2.4: Ethylene and Formaldehyde Molecular Orbitals [27]
  Exercise 2.5: NMR Properties of Alkanes, Alkenes and Alkynes [29]
Advanced Exercise 2.6: C(?) Single Point Energy [31]
Advanced Exercise 2.7: CPU Resource Usage by Calculation Size [31]
Advanced Exercise 2.8: SCF Stability Calculations [34]
    Example 3.1: Ethylene Optimization [42]
    Example 3.2: Fluoroethylene Optimization [45]
    Example 3.3: Transition State Optimization [46]
  Exercise 3.1: Optimizations of Propene Conformers [49]
  Exercise 3.2: Optimizations of Vinyl Alcohol Conformers [50]
  Exercise 3.3: Planar Vinyl Amine Optimization [51]
  Exercise 3.4: Chromium Hexacarbonyl Optimization [52]
Advanced Exercise 3.5: NMR Isotropic Chemical Shift for Benzene [53]
Advanced Exercise 3.6: Optimization of C60O Isomers [54]
Advanced Exercise 3.7: A 1,1 Elimination Transition State Optimization [56]
Advanced Exercise 3.8: Comparing Optimization Procedures [57]
    Example 4.1: Formaldehyde Frequencies [63]
    Example 4.2: Characterizing Stationary Points [72]
  Exercise 4.1: Frequencies of Vinyl Alcohol Isomers [76]
  Exercise 4.2: Characterizing Planar Vinyl Amine [78]
  Exercise 4.3: Vinyl Series Frequencies [80]
  Exercise 4.4: Carbonyl Stretch by Substituent [84]
Advanced Exercise 4.5: Strained Hydrocarbons [86]
Advanced Exercise 4.6: A 1,3 Hydrogen Shift on the C3H5F Potential Energy Surface [89]
    Example 5.1: Methanol vs. Methoxide Anion Optimizations [100]
    Example 5.2: PO Bond Distance [101]
  Exercise 5.1: HF Bond Length [103]
  Exercise 5.2: Periodic Trends in Transition Metal Complexes [104]
Advanced Exercise 5.3: Basis Set Effects on NMR Calculations (Benzene) [104]
Advanced Exercise 5.4: Geometry of N,N-Dimethylformamide [105]
Advanced Exercise 5.5: Basis Set Definitions [107]
Advanced Exercise 5.6: Comparing 6-31G(d) and6-31Gt [109]
    Example 6.1: TPP Molecular Orbitals [112]
    Example 6.2: HF Dimer [113]
    Example 6.3: HF Bond Energy [115]
    Example 6.4: Optimization of Ozone [118]
    Example 6.5: CO2 Structure and Atomization Energy [119]
    Example 6.6: F3~ Structure and Frequencies [121]
  Exercise 6.1: Butane-Iso-Butane Isomerization Energy [124]
  Exercise 6.2: Rotational Barrier of N-Butane [125]
  Exercise 6.3: Malonaldehyde Optimization [126]
  Exercise 6.4: Optimization of FOOF [128]
  Exercise 6.5: Acetaldehyde-Ethylene Oxide Isomerization Energy [129]
Advanced Exercise 6.6: Spin Polarization in Heterosubstituted Allyl Radicals [130]
Advanced Exercise 6.7: М(?)Р(?) Structures and Frequencies [133]
Advanced Exercise 6.8: Hyperfine Coupling Constants [136]
Advanced Exercise 6.9: Ozone Destruction by Atomic Chlorine [137]
    Example 7.1: Atomization Energy of PH2 [141]
    Example 7.2: Electron Affinity of PH2 [142]
    Example 7.3: lonization Potential of PH2 [143]
    Example 7.4: Proton Affinity of PH3 [143]
    Example 7.5: G2 Proton Affinity of PH3 [153]
    Example 7.6: CBS-4 and CBS-Q Proton Affinities of PH3 [156]
  Exercise 7.1: CBS-4 Thermochemistry [159]
Advanced Exercise 7.2: Ozone Destruction by Atomic Chlorine Revisited [159]
    Example 8.1: Electron Densities of Substituted Benzenes [165]
    Example 8.2: Hydration Reactions [166]
    Example 8.3: CH2O -> H2 + CO IRC [176]
    Example 8.4: CH2O -> HCOH IRC [179]
    Example 8.5: ДН for an Isodesmic Reaction [182]
    Example 8.6: Predicting the Heat of Formation of CO2 via an Isodesmic Reaction [182]
    Example 8.7: Limitations of Isodesmic Reactions [183]
  Exercise 8.1: Hydration Reactions [185]
  Exercise 8.2: Bond Dissociation [186]
  Exercise 8.3: H2CO Potential Energy Surface [191]
  Exercise 8.4: Atomic Charge Analysis [194]
  Exercise 8.5: Group Charges [197]
Advanced Exercise 8.6: Atoms in Molecules Charges and Bond Orders [198]
Advanced Exercise 8.7: Si+(?) Silane Potential Energy Surface [199]
Advanced Exercise 8.8: Isodesmic Reactions [204]
Advanced Exercise 8.9: Heats of Formation via Isodesmic Reactions [206]
Advanced Exercise 8.10: An SN2 Reaction [208]
    Example 9.1: Ethylene Excited States [214]
    Example 9.2: Formaldehyde Excited State Optimization [216]
  Exercise 9.1: Methylenecyclopropene Excited States [218]
  Exercise 9.2: Formaldehyde Excited State Optimization [220]
  Exercise 9.3: Acrolein Excited State Optimization [223]
Advanced Exercise 9.4: Benzene Excitation Energies [224]
Advanced Exercise 9.5: Using the CASSCF Method to Study Excited State Systems [228]
Advanced Exercise 9.6: Using CASSCF to Study Butadiene Photochemistry [232]
    Example 10.1: Dichloroethane Conformer Energy Difference by Solvent [239]
    Example 10.2: Formaldehyde Frequencies in Acetonitrile [241]
  Exercise 10.1: Dichloroethane Conformer Energy Differences [242]
  Exercise 10.2: Formaldehyde Frequencies [244]
  Exercise 10.3: Carbonyl Stretch in Solution [244]
Advanced Exercise 10.4: Rotational Barrier in Solution for N-Methyl-2-Nitrovinylamine [246]
Advanced Exercise 10.5: Comparing SCRF Methods on Furfuraldehyde [247]
    Example A.1: Comparing Integration Grids [276]
  Exercise B.1: Z-Matrices for 1,2-Dichloro-1,2-Difluoroethane Isomers [291]
  Exercise B.2: Mixed Cartesian and Internal Coordinates [293]
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