LEADER 05230nam 22006374a 450 001 9910841069403321 005 20230617012111.0 010 $a1-280-34472-5 010 $a9786610344727 010 $a0-470-23664-7 010 $a0-471-47491-6 010 $a0-471-47490-8 035 $a(CKB)111087027127514 035 $a(EBL)231739 035 $a(OCoLC)55847601 035 $a(SSID)ssj0000127571 035 $a(PQKBManifestationID)11141479 035 $a(PQKBTitleCode)TC0000127571 035 $a(PQKBWorkID)10054336 035 $a(PQKB)10854017 035 $a(MiAaPQ)EBC231739 035 $a(EXLCZ)99111087027127514 100 $a20030521d2003 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputational chemistry using the PC$b[electronic resource] /$fDonald W. Rogers 205 $a3rd ed. 210 $aHoboken, N.J. $cWiley-Interscience$dc2003 215 $a1 online resource (371 p.) 300 $aIncludes bibliographic references (p. 333-338) and index. 311 $a0-471-42800-0 327 $aComputational Chemistry Using the PC Third Edition; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; Chapter 1. Iterative Methods; Iterative Methods; An Iterative Algorithm; Blackbody Radiation; Radiation Density; Wien's Law; The Planck Radiation Law; COMPUTER PROJECT 1-1 | Wien's Law; COMPUTER PROJECT 1-2 | Roots of the Secular Determinant; The Newton-Raphson Method; Problems; Numerical Integration; Simpson's Rule; Efficiency and Machine Considerations; Elements of Single-Variable Statistics; The Gaussian Distribution 327 $aCOMPUTER PROJECT 1-3 | Medical StatisticsMolecular Speeds; COMPUTER PROJECT 1-4 | Maxwell-Boltzmann Distribution Laws; COMPUTER PROJECT 1-5 | Elementary Quantum Mechanics; COMPUTER PROJECT 1-6 | Numerical Integration of Experimental Data Sets; Problems; 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?; Problems 327 $aLinear Nonhomogeneous Simultaneous EquationsAlgorithms; Matrix Inversion and Diagonalization; COMPUTER PROJECT 2-1 | Simultaneous Spectrophotometric Analysis; COMPUTER PROJECT 2-2 | Gauss-Seidel Iteration: Mass Spectroscopy; COMPUTER PROJECT 2-3 | Bond Enthalpies of Hydrocarbons; Problems; 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 327 $aReliability of Fitted ParametersCOMPUTER PROJECT 3-1 | Linear Curve Fitting: KF Solvation; COMPUTER PROJECT 3-2 | The Boltzmann Constant; COMPUTER PROJECT 3-3 | The Ionization Energy of Hydrogen; Reliability of Fitted Polynomial Parameters; COMPUTER PROJECT 3-4 | The Partial Molal Volume of ZnCl(2); Problems; Multivariate Least Squares Analysis; Error Analysis; COMPUTER PROJECT 3-5 | Calibration Surfaces Not Passing Through the Origin; COMPUTER PROJECT 3-6 | Bond Energies of Hydrocarbons; COMPUTER PROJECT 3-7 | Expanding the Basis Set; Problems; Chapter 4. Molecular Mechanics: Basic Theory 327 $aThe Harmonic OscillatorThe Two-Mass Problem; Polyatomic Molecules; Molecular Mechanics; Ethylene: A Trial Run; The Geo File; The Output File; TINKER; COMPUTER PROJECT 4-1 | The Geometry of Small Molecules; The GUI Interface; Parameterization; The Energy Equation; Sums in the Energy Equation: Modes of Motion; COMPUTER PROJECT 4-2 | The MM3 Parameter Set; COMPUTER PROJECT 4-3 | The Butane Conformational Mix; Cross Terms; Problems; Chapter 5. Molecular Mechanics II: Applications; Coupling; Normal Coordinates; Normal Modes of Motion; An Introduction to Matrix Formalism for Two Masses 327 $aThe Hessian Matrix 330 $aComputational 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.With significant changes made to adjust for improved technology and increased computer literacy, Computational 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a541.2/2/02855365 676 $a541.2202855365 676 $a542.85 700 $aRogers$b Donald$f1932-$0499664 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910841069403321 996 $aComputational chemistry using the PC$9740934 997 $aUNINA