Introduction to Computational ChemistryIntroduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics:
Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3 |
Contents
11 Comparison of Evdw functionals for the attractive part of | |
13 Definition of variables for a dipoledipole interaction | |
14 Interactions between static and polarizable dipolar molecules | |
15 Illustrating the elongation of the CH bond | |
18 The structure of acetaldehyde | |
Table5 4Table5 5Table5 6Chapter6Table6 1Table6 2Chapter7Table7 1Table7 2Table7 3Chapter8Table8 1Chapter9Table9 1Chapter10Table10 1Tab... | |
Semiempirical Methods | |
Valence Bond Methods | |
Relativistic Methods | |
Statistics and QSAR | |
Wave Function Analysis | |
Force Field Methods | |
Illustrating the Concepts | |
Optimization Techniques | |
Chapter 13 | |
21 Comparing different Ebend functionals for the H2O potential | |
23 Illustration of the ONIOM extrapolation method | |
HartreeFock Theory | |
Chapter 14 | |
Basis Sets | |
Electron Correlation Methods | |
Density Functional Methods | |
Chapter 15 | |
References | |
Statistical Mechanics and Transition State Theory | |
Chapter 16 | |
Molecular Properties | |
Qualitative Theories | |
Mathematical Methods | |
Concluding Remarks | |
Appendix | |
Appendix D | |
Appendix | |
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Common terms and phrases
accuracy angular momentum approximation atomic charges atomic orbitals basis functions basis set bond calculated Chemical Physics CISD coefficients Computational Chemistry computationally contraction contribution convergence coordinates correction correlation energy corresponding Coulomb coupled cluster density matrix depends derivative described DFT methods diagonal dipole doubly excited eigenvalues electron correlation electron density electrostatic error example excited determinants expansion exponents Figure Fock matrix force field geometry given Hamiltonian Hartree-Fock HF wave function hydrogen included interaction involving iterative Journal of Chemical kinetic energy kJ/mol magnetic matrix elements molecular orbitals molecule NDDO non-relativistic nuclear nuclei number of electrons occupation numbers one-electron operator optimized orthogonal p-functions parameterization parameters perturbation Physical Review potential problem procedure properties quantum relativistic requires Schrödinger equation Section singlet Slater determinants solution structure Theoretical Chemistry Accounts Theory and Computation total energy two-electron integrals valence variational virtual orbitals wave function zero