The Electronic Structure of Atoms and Molecules: A Survey of Rigorous Quantum Mechanical ResultsAddison-Wesley Publishing Company, 1972 - 437 Seiten |
Inhalt
Configuration Interaction | 27 |
Hamiltonian matrix elements | 37 |
The pseudonatural orbital method | 48 |
Urheberrecht | |
31 weitere Abschnitte werden nicht angezeigt.
Häufige Begriffe und Wortgruppen
agreement with experiment atomic orbitals atomic units barrier bohrs bond distance carbon Chem closed-shell coefficients debyes density matrix diatomic dissociation energy electron correlation electronic structure energy obtained ethylene experimental values extended basis sets first-order wave function gaussian basis gaussian functions geometry ground Hartree-Fock wave functions hartrees hydrogen included integrals internuclear separation ionization potentials kcal kcal/mole linear combination method minimum basis set molecular orbitals molecule natural orbitals Nesbet nitrogen nucleus occupation numbers one-electron optimized orbital energies orbital occupancy oxygen pair correlation energies Phys polarization functions potential curve potential energy surface predicted properties quadrupole quadrupole moment quantum reaction coordinate reliable RHF approximation RHF energy RHF wave Rydberg SCF calculations SCF energy SCF orbitals SCF wave functions seen in Table set of Slater singlet Slater determinants Slater functions spin density SUHF symmetry theoretical total energy two-electron valence yield α 1π Ιπ
Verweise auf dieses Buch
Density-Functional Theory of Atoms and Molecules Robert G. Parr,Yang Weitao Eingeschränkte Leseprobe - 1994 |