LEADER 00873cam0-2200325---450- 001 990004193830403321 005 20111115160045.0 010 $a88-86480-26-1 035 $a000419383 035 $aFED01000419383 035 $a(Aleph)000419383FED01 035 $a000419383 100 $a19990604d1996----km-y0itay50------ba 101 0 $adut 102 $aIT 105 $a--------001by 200 1 $aLucifero$fJoost van den Vondel$ga cura di Jean Robaey 210 $aMilano$cAriele$d1996 215 $a219 p.$d19 cm 225 1 $aLetteratura nederlandese 454 0$12001$aLucifer$920187 700 1$aVondel,$bJoost van den$f<1587-1679>$0325902 702 1$aRobaey,$bJean 801 0$aIT$bUNINA$gRICA$2UNIMARC 901 $aBK 912 $a990004193830403321 952 $a839.3162 VOND 1$fFLFBC 959 $aFLFBC 996 $aLucifer$920187 997 $aUNINA LEADER 05234nam 22006374a 450 001 9910830549903321 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 $a9910830549903321 996 $aComputational chemistry using the PC$9740934 997 $aUNINA LEADER 02182oas 22007453a 450 001 9910333109803321 005 20251106213014.0 011 $a2096-885X 035 $a(DE-599)ZDB2714311 9 035 $a(DE-599)2714311-9 035 $a(OCoLC)841493750 035 $a(CONSER) 2013250602 035 $a(CKB)2670000000356700 035 $a(EXLCZ)992670000000356700 100 $a20130502a20139999 uy 101 0 $aeng 135 $aur||||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aJournal of energy chemistry 210 $a[China] $cDalian Institute of Chemical Physics and the Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences$d2013- 300 $aRefereed/Peer-reviewed 311 08$a2095-4956 517 1 $aJEC 606 $aEnergy conversion$vPeriodicals 606 $aRenewable energy sources$vPeriodicals 606 $aChemistry$vPeriodicals 606 $aE?nergie$xConversion$vPe?riodiques 606 $aE?nergies renouvelables$vPe?riodiques 606 $aChimie$vPe?riodiques 606 $aChemistry$2fast$3(OCoLC)fst00853344 606 $aEnergy conversion$2fast$3(OCoLC)fst00910026 606 $aRenewable energy sources$2fast$3(OCoLC)fst01094570 608 $aPeriodicals.$2fast 615 0$aEnergy conversion 615 0$aRenewable energy sources 615 0$aChemistry 615 6$aE?nergie$xConversion 615 6$aE?nergies renouvelables 615 6$aChimie 615 7$aChemistry. 615 7$aEnergy conversion. 615 7$aRenewable energy sources. 712 02$aChengdu you ji hua xue yan jiu suo. 712 02$aZhongguo ke xue yuan. 712 02$aZhongguo ke xue yuan.$bDalian hua xue wu li yan jiu suo. 801 0$bUV0 801 1$bUV0 801 2$bUV0 801 2$bBUF 801 2$bOCLCF 801 2$bCUS 801 2$bOCLCO 801 2$bIUL 801 2$bOCLCQ 801 2$bOCLCA 801 2$bVT2 801 2$bOCLCO 801 2$bLND 801 2$bOCLCQ 906 $aJOURNAL 912 $a9910333109803321 996 $aJournal of energy chemistry$91906729 997 $aUNINA