COMPUTATIONAL CHEMISTRY USING THE PC
CONTENTS CHAPTER 1 ITERATIVE METHODS ITERATIVE METHODS AN ITERATIVE ALGORITHM BLACKBODY RADIATION RADIATION DENSITY WIEN’S LAW THE PLANCK RADIATION LAW J WIEN’S LAW J ROOTS OF THE SECULAR DETERMINANT THE NEWTON–RAPHSON METHOD PROBLEMS NUMERICAL INTEGRATION SIMPSON’S RULE EF?CIENCY AND MACHINE CONSIDERATIONS ELEMENTS OF SINGLE-VARIABLE STATISTICS THE GAUSSIAN DISTRIBUTION J MEDICAL STATISTICS MOLECULAR SPEEDS J MAXWELL–BOLTZMANN DISTRIBUTION LAWS J ELEMENTARY QUANTUM MECHANICS J NUMERICAL INTEGRATION OF EXPERIMENTAL DATA SETS CHAPTER 2 APPLICATIONS OF MATRIX ALGEBRA MATRIX ADDITION MATRIX MULTIPLICATION DIVISION OF MATRICES POWERS AND ROOTS OF MATRICES MATRIX POLYNOMIALS THE LEAST EQUATION IMPORTANCE OF RANK IMPORTANCE OF THE LEAST EQUATION SPECIAL MATRICES THE TRANSFORMATION MATRIX COMPLEX MATRICES WHAT’S GOING ON HERE? LINEAR NONHOMOGENEOUS SIMULTANEOUS EQUATIONS ALGORITHMS MATRIX INVERSION AND DIAGONALIZATION J SIMULTANEOUS SPECTROPHOTOMETRIC ANALYSIS J GAUSS–SEIDEL ITERATION: MASS SPECTROSCOPY J BOND ENTHALPIES OF HYDROCARBONS CHAPTER 3 CURVE FITTING INFORMATION LOSS THE METHOD OF LEAST SQUARES LEAST SQUARES MINIMIZATION LINEAR FUNCTIONS PASSING THROUGH THE ORIGIN LINEAR FUNCTIONS NOT PASSING THROUGH THE ORIGIN QUADRATIC FUNCTIONS POLYNOMIALS OF HIGHER DEGREE STATISTICAL CRITERIA FOR CURVE FITTING RELIABILITY OF FITTED PARAMETERS J LINEAR CURVE FITTING: KF SOLVATION J THE BOLTZMANN CONSTANT J THE IONIZATION ENERGY OF HYDROGEN RELIABILITY OF FITTED POLYNOMIAL PARAMETERS MULTIVARIATE LEAST SQUARES ANALYSIS ERROR ANALYSIS J CALIBRATION SURFACES NOT PASSING THROUGH THE ORIGIN J BOND ENERGIES OF HYDROCARBONS J EXPANDING THE BASIS SET CHAPTER 4 MOLECULAR MECHANICS: BASIC THEORY THE HARMONIC OSCILLATOR THE TWO-MASS PROBLEM POLYATOMIC MOLECULES MOLECULAR MECHANICS ETHYLENE: A TRIAL RUN THE GEO FILE THE OUTPUT FILE TINKER J THE GEOMETRY OF SMALL MOLECULES THE GUI INTERFACE PARAMETERIZATION THE ENERGY EQUATION SUMS IN THE ENERGY EQUATION: MODES OF MOTION J THE MM3 PARAMETER SET J THE BUTANE CONFORMATIONAL MIX CROSS TERMS CHAPTER 5 MOLECULAR MECHANICS II: APPLICATIONS COUPLING NORMAL COORDINATES NORMAL MODES OF MOTION AN INTRODUCTION TO MATRIX FORMALISM FOR TWO MASSES THE HESSIAN MATRIX WHY SO MUCH FUSS ABOUT COUPLING? THE ENTHALPY OF FORMATION ENTHALPY OF REACTION J THE ENTHALPY OF ISOMERIZATION OF CIS- AND TRANS-2-BUTENE ENTHALPY OF REACTION AT TEMPERATURES 6¼ 298 K POPULATION ENERGY INCREMENTS TORSIONAL MODES OF MOTION J THE HEAT OF HYDROGENATION OF ETHYLENE PI ELECTRON CALCULATIONS J THE RESONANCE ENERGY OF BENZENE STRAIN ENERGY FALSE MINIMA DIHEDRAL DRIVER FULL STATISTICAL METHOD ENTROPY AND HEAT CAPACITY FREE ENERGY AND EQUILIBRIUM J MORE COMPLICATED SYSTEMS CHAPTER 6 HUCKEL MOLECULAR ORBITAL THEORY I: EIGENVALUES EXACT SOLUTIONS OF THE SCHROEDINGER EQUATION APPROXIMATE SOLUTIONS THE HUCKEL METHOD THE EXPECTATION VALUE OF THE ENERGY: THE VARIATIONAL METHOD J ANOTHER VARIATIONAL TREATMENT OF THE HYDROGEN ATOM HUCKEL THEORY AND THE LCAO APPROXIMATION HOMOGENEOUS SIMULTANEOUS EQUATIONS THE SECULAR MATRIX FINDING EIGENVALUES BY DIAGONALIZATION ROTATION MATRICES GENERALIZATION THE JACOBI METHOD PROGRAMS QMOBAS AND TMOBAS J ENERGY LEVELS (EIGENVALUES) J HUCKEL MO CALCULATIONS OF SPECTROSCOPIC TRANSITIONS CHAPTER 7 HUCKEL MOLECULAR ORBITAL THEORY II: EIGENVECTORS RECAPITULATION AND GENERALIZATION THE MATRIX AS OPERATOR THE HUCKEL COEF?CIENT MATRIX CHEMICAL APPLICATION: CHARGE DENSITY CHEMICAL APPLICATION: DIPOLE MOMENTS CHEMICAL APPLICATION: BOND ORDERS CHEMICAL APPLICATION: DELOCALIZATION ENERGY CHEMICAL APPLICATION: RESONANCE (STABILIZATION) ENERGIES J THE HISTORY OF RESONANCE AND AROMATICITY EXTENDED HUCKEL THEORY—WHELAND’S METHOD EXTENDED HUCKEL THEORY—HOFFMAN’S EHT METHOD THE PROGRAMS J LARGER MOLECULES: CALCULATIONS USING SHMO J DIPOLE MOMENTS J CONSERVATION OF ORBITAL SYMMETRY J PYRIDINE CHAPTER 8 SELF-CONSISTENT FIELDS BEYOND HUCKEL THEORY ELEMENTS OF THE SECULAR MATRIX THE HELIUM ATOM A SELF-CONSISTENT FIELD VARIATIONAL CALCULATION OF IP FOR THE HELIUM ATOM J THE SCF ENERGIES OF FIRST ROW ATOMS AND IONS J A HIGH-LEVEL AB INITIO CALCULATION OF SCF FIRST IPS OF THE FIRST ROW ATOMS THE STO-XG BASIS SET THE HYDROGEN ATOM: AN STO-1G ‘‘BASIS SET’’ SEMIEMPIRICAL METHODS PPP SELF-CONSISTENT FIELD CALCULATIONS THE PPP-SCF METHOD ETHYLENE SPINORBITALS, SLATER DETERMINANTS, AND CON?GURATION INTERACTION J SCF CALCULATIONS OF ULTRAVIOLET SPECTRAL PEAKS J SCF DIPOLE MOMENTS CHAPTER 9 SEMIEMPIRICAL CALCULATIONS ON LARGER MOLECULES THE HARTREE EQUATION EXCHANGE SYMMETRY ELECTRON SPIN SLATER DETERMINANTS THE HARTREE–FOCK EQUATION THE FOCK EQUATION THE ROOTHAAN–HALL EQUATIONS J SEMIEMPIRICAL CALCULATIONS ON SMALL MOLECULES: HF TO HI J VIBRATION OF THE NITROGEN MOLECULE DIPOLE MOMENTS J DIPOLE MOMENTS (AGAIN) ENERGIES OF LARGER MOLECULES J LARGE MOLECULES: CARCINOGENESIS CHAPTER 10 AB INITIO MOLECULAR ORBITAL CALCULATIONS THE GAUSSIAN IMPLEMENTATION HOW DO WE DETERMINE MOLECULAR ENERGIES? WHY IS THE CALCULATED ENERGY WRONG? CAN THE BASIS SET BE FURTHER IMPROVED? HYDROGEN GAUSSIAN BASIS SETS J GAUSSIAN BASIS SETS: THE HF LIMIT ELECTRON CORRELATION ENERGIES OF ATOMIZATION AND IONIZATION J LARGER MOLECULES: G2, G2(MP2), G3, AND G3(MP2) THE GAMESS IMPLEMENTATION J THE BONDING ENERGY CURVE OF H2: GAMESS THE THERMODYNAMIC FUNCTIONS KOOPMANS’S THEOREM AND PHOTOELECTRON SPECTRA LARGER MOLECULES I: ISODESMIC REACTIONS J DEWAR BENZENE LARGER MOLECULES II: DENSITY FUNCTIONAL THEORY J CUBANE