Hartree-Fock wave functions spectroscopy

Hartree-Fock wave functions, 269 High resolution electron energy loss spectroscopy, HREELS, 43, 69 Highest occupied molecular orbital, HOMO, 269... 

Additional information on orbital type and composition is available from (e,2e) or electron momentum spectroscopy (Moore et al., 1982 see Appendix B) performed on Sip4 by Fantoni et al. (1986). Electron momentum distributions measured at various binding energies have been compared with those from ah initio Hartree-Fock-Roothaan SCF calculations using a double- wave function with a single Si 3of polarization... 

Bagawan, A. O., R. Muller-Fiedler, C. E. Brion, E. R. Davidson, and C. Boyle (1988). The valence orbitals of NH3 by electron momentum spectroscopy quantitative comparisons using Hartree-Fock limit and correlated wave-functions. Chem. Phys. 120, 335-57. 

Brouwer and Wilbrandt have applied resonance Raman spectroscopy and calculations to questions of structure of amine radical cations [73]. Well-resolved Raman spectra of trialkylamine radical cations that are so short-lived that their electrochemical oxidation waves are irreversible may be obtained at room temperature in solution by photoionization and time-resolved detection. Comparison of the observed spectrum with calculations for various isomers provides a powerful method of answering structural questions. Density-functional calculations prove much easier to apply to open-shell species than Hartree-Fock calculations, which require cumbersome and expensive corrections to introduce suffieient electron correlation to eonsider questions like the charge distribution of disubstituted piperazine (1,4-diazacyclohexane) radical cations. The dimethyl- and diphenyl-substituted piperazine radical cations are delocalized, but charge is localized on one ArN unit of the dianisyl-substituted compound [73dj. 

ACES II Anharmonic Molecular Force Fields Bench-mark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Heats of Formation Hybrid Methods Hydrogen Bonding 1 M0ller-Plesset Perturbation Theory NMR Data Correlation with Chemical Structure Photochemistry Proton Affinities r 2 Dependent Wave-functions Rates of Chemical Reactions Reaction Path Following Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms Spectroscopy Computational... 

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