{"product_id":"computational-chemistry-using-the-pc-hardback-9780471428008","title":"Computational Chemistry Using the PC (Hardback) 9780471428008","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eComputational Chemistry Using the PC\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eDonald W. Rogers (Author)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780471428008, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 14 October 2003\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e376 pages\u003cbr\u003e23.2 x 15.8 x 2.3 cm, 0.62 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cem\u003e\u003cfont size=\"3\"\u003e\"…includes a wealth of computer projects, exercises…and problems to challenge any group of sharp, industrious students.\" (\u003ci\u003eComputing Reviews.com\u003c\/i\u003e, December 30, 2004)  \u003cp\u003e\"If one is looking for a text that introduces students to the use of computers to solve chemical problems with the intent of moving those students on to the study of molecular structure, then this is a fantastic textbook.\" (\u003ci\u003eJournal of Chemical Education\u003c\/i\u003e, October 2004)\u003c\/p\u003e \u003cp\u003e\"The book is a worthwhile addition for any library and will be of use for several years to come.” (\u003ci\u003eJournal of Metals Online\u003c\/i\u003e, September 1, 2004)\u003c\/p\u003e \u003cp\u003e\"…this text is a real gem...should be considered by anyone contemplating developing course material in the area of computational chemistry.\" (\u003ci\u003eJournal of Medicinal Chemistry\u003c\/i\u003e, May 20, 2004)\u003c\/p\u003e \u003cp\u003e\"...superbly organized, and the information is clearly presented, in a great deal of detail...very highly recommended.\" (\u003ci\u003ePolymer News\u003c\/i\u003e)\u003c\/p\u003e\u003c\/font\u003e\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eComputational 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 towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches.\u003cbr\u003e With significant changes made to adjust for improved technology and increased computer literacy, 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.\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePreface to the Third Edition. \u003cp\u003ePreface to the Second Edition.\u003c\/p\u003e \u003cp\u003ePreface to the First Edition.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 1. Iterative Methods.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eIterative Methods.\u003c\/p\u003e \u003cp\u003eAn Iterative Algorithm.\u003c\/p\u003e \u003cp\u003eBlackbody Radiation.\u003c\/p\u003e \u003cp\u003eRadiation Density.\u003c\/p\u003e \u003cp\u003eWien’s Law.\u003c\/p\u003e \u003cp\u003eThe Planck Radiation Law.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 1-1: Wien’s Law.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 1-2: Roots of the Secular Determinant.\u003c\/p\u003e \u003cp\u003eThe Newton–Raphson Method.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003eNumerical Integration.\u003c\/p\u003e \u003cp\u003eSimpson’s Rule.\u003c\/p\u003e \u003cp\u003eEfficiency and Machine Considerations.\u003c\/p\u003e \u003cp\u003eElements of Single-Variable Statistics.\u003c\/p\u003e \u003cp\u003eThe Gaussian Distribution.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 1-3: Medical Statistics.\u003c\/p\u003e \u003cp\u003eMolecular Speeds.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 1-4: Maxwell–Boltzmann Distribution Laws.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 1-5: Elementary Quantum Mechanics.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 1-6: Numerical Integration of Experimental Data Sets.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 2. Applications of Matrix Algebra.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eMatrix Addition.\u003c\/p\u003e \u003cp\u003eMatrix Multiplication.\u003c\/p\u003e \u003cp\u003eDivision of Matrices.\u003c\/p\u003e \u003cp\u003ePowers and Roots of Matrices.\u003c\/p\u003e \u003cp\u003eMatrix Polynomials.\u003c\/p\u003e \u003cp\u003eThe Least Equation.\u003c\/p\u003e \u003cp\u003eImportance of Rank.\u003c\/p\u003e \u003cp\u003eImportance of the Least Equation.\u003c\/p\u003e \u003cp\u003eSpecial Matrices.\u003c\/p\u003e \u003cp\u003eThe Transformation Matrix.\u003c\/p\u003e \u003cp\u003eComplex Matrices.\u003c\/p\u003e \u003cp\u003eWhat’s Going On Here?\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003eLinear Nonhomogeneous Simultaneous Equations.\u003c\/p\u003e \u003cp\u003eAlgorithms.\u003c\/p\u003e \u003cp\u003eMatrix Inversion and Diagonalization.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 2-1: Simultaneous Spectrophotometric Analysis.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 2-2 j Gauss–Seidel Iteration: Mass Spectroscopy.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 2-3 j Bond Enthalpies of Hydrocarbons.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 3. Curve Fitting.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eInformation Loss.\u003c\/p\u003e \u003cp\u003eThe Method of Least Squares.\u003c\/p\u003e \u003cp\u003eLeast Squares Minimization.\u003c\/p\u003e \u003cp\u003eLinear Functions Passing Through the Origin.\u003c\/p\u003e \u003cp\u003eLinear Functions Not Passing Through the Origin.\u003c\/p\u003e \u003cp\u003eQuadratic Functions.\u003c\/p\u003e \u003cp\u003ePolynomials of Higher Degree.\u003c\/p\u003e \u003cp\u003eStatistical Criteria for Curve Fitting.\u003c\/p\u003e \u003cp\u003eReliability of Fitted Parameters.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-1: Linear Curve Fitting: KF Solvation.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-2: The Boltzmann Constant.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-3: The Ionization Energy of Hydrogen.\u003c\/p\u003e \u003cp\u003eReliability of Fitted Polynomial Parameters.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-4 j The Partial Molal Volume of ZnCl2.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003eMultivariate Least Squares Analysis.\u003c\/p\u003e \u003cp\u003eError Analysis.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-5: Calibration Surfaces Not Passing Through the Origin.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-6: Bond Energies of Hydrocarbons.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 3-7: Expanding the Basis Set.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 4. Molecular Mechanics: Basic Theory.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eThe Harmonic Oscillator.\u003c\/p\u003e \u003cp\u003eThe Two-Mass Problem.\u003c\/p\u003e \u003cp\u003ePolyatomic Molecules.\u003c\/p\u003e \u003cp\u003eMolecular Mechanics.\u003c\/p\u003e \u003cp\u003eEthylene: A Trial Run.\u003c\/p\u003e \u003cp\u003eThe Geo File.\u003c\/p\u003e \u003cp\u003eThe Output File.\u003c\/p\u003e \u003cp\u003eTINKER.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 4-1: The Geometry of Small Molecules.\u003c\/p\u003e \u003cp\u003eThe GUI Interface.\u003c\/p\u003e \u003cp\u003eParameterization.\u003c\/p\u003e \u003cp\u003eThe Energy Equation.\u003c\/p\u003e \u003cp\u003eSums in the Energy Equation: Modes of Motion.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 4-2: The MM3 Parameter Set.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 4-3: The Butane Conformational Mix.\u003c\/p\u003e \u003cp\u003eCross Terms.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 5. Molecular Mechanics II: Applications.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eCoupling.\u003c\/p\u003e \u003cp\u003eNormal Coordinates.\u003c\/p\u003e \u003cp\u003eNormal Modes of Motion.\u003c\/p\u003e \u003cp\u003eAn Introduction to Matrix Formalism for Two Masses.\u003c\/p\u003e \u003cp\u003eThe Hessian Matrix.\u003c\/p\u003e \u003cp\u003eWhy So Much Fuss About Coupling?\u003c\/p\u003e \u003cp\u003eThe Enthalpy of Formation.\u003c\/p\u003e \u003cp\u003eEnthalpy of Reaction.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 5-1: The Enthalpy of Isomerization of cis- and trans-2-Butene.\u003c\/p\u003e \u003cp\u003eEnthalpy of Reaction at Temperatures ≠ 298 K.\u003c\/p\u003e \u003cp\u003ePopulation Energy Increments.\u003c\/p\u003e \u003cp\u003eTorsional Modes of Motion.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 5-2: The Heat of Hydrogenation of Ethylene.\u003c\/p\u003e \u003cp\u003ePi Electron Calculations.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 5-3: The Resonance Energy of Benzene.\u003c\/p\u003e \u003cp\u003eStrain Energy.\u003c\/p\u003e \u003cp\u003eFalse Minima.\u003c\/p\u003e \u003cp\u003eDihedral Driver.\u003c\/p\u003e \u003cp\u003eFull Statistical Method.\u003c\/p\u003e \u003cp\u003eEntropy and Heat Capacity.\u003c\/p\u003e \u003cp\u003eFree Energy and Equilibrium.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 5-4: More Complicated Systems.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 6. Huckel Molecular Orbital Theory I: Eigenvalues.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eExact Solutions of the Schroedinger Equation.\u003c\/p\u003e \u003cp\u003eApproximate Solutions.\u003c\/p\u003e \u003cp\u003eThe Huckel Method.\u003c\/p\u003e \u003cp\u003eThe Expectation Value of the Energy: The Variational Method.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 6-1 j Another Variational Treatment of the Hydrogen Atom.\u003c\/p\u003e \u003cp\u003eHuckel Theory and the LCAO Approximation.\u003c\/p\u003e \u003cp\u003eHomogeneous Simultaneous Equations.\u003c\/p\u003e \u003cp\u003eThe Secular Matrix.\u003c\/p\u003e \u003cp\u003eFinding Eigenvalues by Diagonalization.\u003c\/p\u003e \u003cp\u003eRotation Matrices.\u003c\/p\u003e \u003cp\u003eGeneralization.\u003c\/p\u003e \u003cp\u003eThe Jacobi Method.\u003c\/p\u003e \u003cp\u003ePrograms QMOBAS and TMOBAS.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 6-2: Energy Levels (Eigenvalues).\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 6-3: Huckel MO Calculations of Spectroscopic Transitions.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 7. Huckel Molecular Orbital Theory II: Eigenvectors.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eRecapitulation and Generalization.\u003c\/p\u003e \u003cp\u003eThe Matrix as Operator.\u003c\/p\u003e \u003cp\u003eThe Huckel Coefficient Matrix.\u003c\/p\u003e \u003cp\u003eChemical Application: Charge Density.\u003c\/p\u003e \u003cp\u003eChemical Application: Dipole Moments.\u003c\/p\u003e \u003cp\u003eChemical Application: Bond Orders.\u003c\/p\u003e \u003cp\u003eChemical Application: Delocalization Energy.\u003c\/p\u003e \u003cp\u003eChemical Application: The Free Valency Index.\u003c\/p\u003e \u003cp\u003eChemical Application: Resonance (Stabilization) Energies.\u003c\/p\u003e \u003cp\u003eLIBRARY PROJECT 7-1: The History of Resonance and Aromaticity.\u003c\/p\u003e \u003cp\u003eExtended Huckel Theory—Wheland’s Method.\u003c\/p\u003e \u003cp\u003eExtended Huckel Theory—Hoffman’s EHT Method.\u003c\/p\u003e \u003cp\u003eThe Programs.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 7-1: Larger Molecules: Calculations using SHMO.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 7-2: Dipole Moments.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 7-3: Conservation of Orbital Symmetry.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 7-4: Pyridine.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 8. Self-Consistent Fields.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eBeyond Huckel Theory.\u003c\/p\u003e \u003cp\u003eElements of the Secular Matrix.\u003c\/p\u003e \u003cp\u003eThe Helium Atom.\u003c\/p\u003e \u003cp\u003eA Self-Consistent Field Variational Calculation of IP for the Helium Atom.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 8-1: The SCF Energies of First Row Atoms and Ions.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 8-2: A High-Level ab initio Calculation of SCF First IPs of the First Row Atoms.\u003c\/p\u003e \u003cp\u003eThe STO-xG Basis Set.\u003c\/p\u003e \u003cp\u003eThe Hydrogen Atom: An STO-1G ‘‘Basis Set’’.\u003c\/p\u003e \u003cp\u003eSemiempirical Methods.\u003c\/p\u003e \u003cp\u003ePPP Self-Consistent Field Calculations.\u003c\/p\u003e \u003cp\u003eThe PPP-SCF Method.\u003c\/p\u003e \u003cp\u003eEthylene.\u003c\/p\u003e \u003cp\u003eSpinorbitals, Slater Determinants, and Configuration Interaction.\u003c\/p\u003e \u003cp\u003eThe Programs.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 8-3: SCF Calculations of Ultraviolet Spectral Peaks.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 8-4: SCF Dipole Moments.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 9. Semiempirical Calculations on Larger Molecules.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eThe Hartree Equation.\u003c\/p\u003e \u003cp\u003eExchange Symmetry.\u003c\/p\u003e \u003cp\u003eElectron Spin.\u003c\/p\u003e \u003cp\u003eSlater Determinants.\u003c\/p\u003e \u003cp\u003eThe Hartree–Fock Equation.\u003c\/p\u003e \u003cp\u003eThe Fock Equation.\u003c\/p\u003e \u003cp\u003eThe Roothaan–Hall Equations.\u003c\/p\u003e \u003cp\u003eThe Semiempirical Model and Its Approximations: MNDO, AM1, and PM3.\u003c\/p\u003e \u003cp\u003eThe Programs.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 9-1: Semiempirical Calculations on Small Molecules: HF to HI.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 9-2: Vibration of the Nitrogen Molecule.\u003c\/p\u003e \u003cp\u003eNormal Coordinates.\u003c\/p\u003e \u003cp\u003eDipole Moments.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 9-3: Dipole Moments (Again).\u003c\/p\u003e \u003cp\u003eEnergies of Larger Molecules.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 9-4: Large Molecules: Carcinogenesis.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eChapter 10.\u003c\/b\u003e \u003cb\u003eAb Initio\u003c\/b\u003e\u003cb\u003eMolecular Orbital Calculations.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eThe GAUSSIAN Implementation.\u003c\/p\u003e \u003cp\u003eHow Do We Determine Molecular Energies?\u003c\/p\u003e \u003cp\u003eWhy Is the Calculated Energy Wrong?\u003c\/p\u003e \u003cp\u003eCan the Basis Set Be Further Improved?\u003c\/p\u003e \u003cp\u003eHydrogen.\u003c\/p\u003e \u003cp\u003eGaussian Basis Sets.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 10-1: Gaussian Basis Sets: The HF Limit.\u003c\/p\u003e \u003cp\u003eElectron Correlation.\u003c\/p\u003e \u003cp\u003eG2 and G3.\u003c\/p\u003e \u003cp\u003eEnergies of Atomization and Ionization.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 10-2: Larger Molecules: G2, G2(MP2), G3, and G3(MP2).\u003c\/p\u003e \u003cp\u003eThe GAMESS Implementation.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 10-3: The Bonding Energy Curve of H2: GAMESS.\u003c\/p\u003e \u003cp\u003eThe Thermodynamic Functions.\u003c\/p\u003e \u003cp\u003eKoopmans’s Theorem and Photoelectron Spectra.\u003c\/p\u003e \u003cp\u003eLarger Molecules I: Isodesmic Reactions.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 10-4: Dewar Benzene.\u003c\/p\u003e \u003cp\u003eLarger Molecules II: Density Functional Theory.\u003c\/p\u003e \u003cp\u003eCOMPUTER PROJECT 10-5: Cubane.\u003c\/p\u003e \u003cp\u003eProblems.\u003c\/p\u003e \u003cp\u003eBibliography.\u003c\/p\u003e \u003cp\u003eAppendix A. Software Sources.\u003c\/p\u003e \u003cp\u003eIndex.\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley-Interscience","offers":[{"title":"Brand New","offer_id":52293472518424,"sku":"9780471428008","price":97.95,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780471428008.jpg?v=1781640922","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/computational-chemistry-using-the-pc-hardback-9780471428008","provider":"Freshly Printed Books","version":"1.0","type":"link"}