Computational Chemistry Using the PC
John Wiley & Sons, 21/10/2003 - 349 páginas
Computational 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 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.
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Chapter 1 Iterative Methods
Chapter 2 Applications of Matrix Algebra
Chapter 3 Curve Fitting
Chapter 4 Molecular Mechanics Basic Theory
Chapter 5 Molecular Mechanics II Applications
Chapter 6 Huckel Molecular Orbital Theory I Eigenvalues
Chapter 7 Huckel Molecular Orbital Theory II Eigenvectors
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1-butene ¼ ð allyl angle approximation atomic orbitals basis functions basis set benzene bond energy bond length bond order CÀÀC CÀÀH carbon atoms charge density chemistry cmÀ1 column COMPUTER PROJECT conformers coordinates curve data set determinant dipole double bonds eigenvalues eigenvectors energy levels enthalpy of formation equilibrium ethylene example Exercise experimental value force constant force field frequency GAMESS Gaussian geometry Hamiltonian harmonic oscillator hartrees helium Huckel theory hydrogen hydrogen atom input file integral interaction ionization iterative kcal kcal molÀ1 kJ molÀ1 leads linear combination mass Mathcad method minimization MNDO molecule MOPAC normal nuclei obtain optimization output file parameters particle PCMODEL potential energy principal diagonal probability problem procedure reaction repulsion rotation Schroedinger equation secular matrix semiempirical slope solution set solved spectrum square steric energy symmetric TableCurve term torsional valence vector vibrational wave function zero
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