@article {4391,
	title = {Valence orbital electron momentum distributions for oxygen: comparison of EMS measurements with theory},
	journal = {Chem. Phys.},
	volume = {230},
	number = {2-3},
	year = {1998},
	note = {ISI Document Delivery No.: ZR243Times Cited: 19Cited Reference Count: 72},
	month = {May},
	pages = {153-186},
	type = {Article},
	abstract = {<p>The valence shell binding energy spectra and orbital electron momentum profiles of O-2 have been measured by energy dispersive multichannel electron momentum spectroscopy at an impact energy of 1200 eV + binding energy. The effects of electron correlation on the valence binding energy spectrum are investigated using multi-reference singles and doubles configuration interaction calculations. The presently reported experimental momentum profiles of O-2 display considerably improved statistics compared with previously published EMS results. The measured momentum profiles are compared with cross sections calculated using both unrestricted and restricted open shell Hartree-Fock methods with basis sets ranging from minimal to near Hartree-Fock limit in quality. In addition, the effects of correlation and relaxation on the calculated momentum profiles are investigated using multi-reference singles and doubles configuration interaction calculations of the full ion-neutral overlap distributions. Electron correlation effects in the ground state are further examined using several density functional approaches for the momentum profiles. The present EMS measurements and MRSD-CI calculations clearly show that the binding energy peak at similar to 27.3 eV has significant contributions from both (4) Sigma(u)(-) and (2) Sigma(u)(-) processes in contrast to earlier assignments which have attributed this peak to the C-2 Sigma(u)(-) State alone. Similarly, the binding energy peak at 33 eV is shown to be due to (2) Sigma(u)(-) rather than earlier assignments of (2) Pi(u) character. (C) 1998 Elsevier Science B.V. All rights reserved.</p>},
	keywords = {CALCULATIONS, CONFIGURATION-INTERACTION CALCULATIONS, CORRELATED MOLECULAR, CORRELATION ENERGIES, DENSITY-FUNCTIONAL THEORY, DFT calculations, GAUSSIAN-BASIS SETS, HARTREE-FOCK LIMIT, OPEN-SHELL MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PHOTOIONIZATION CROSS-SECTIONS},
	isbn = {0301-0104},
	url = {<Go to ISI>://000073954600002},
	author = {Rolke, J. and Zheng, Y. and C. E. Brion* and Wang, Y. A. and Davidson, E. R.}
}
@article {3309,
	title = {ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: QH967Times Cited: 32Cited Reference Count: 54},
	month = {Feb},
	pages = {3312-3321},
	type = {Article},
	keywords = {BASIS-SETS, CORRELATED, DIPOLE MOMENT DERIVATIVES, HARTREE-FOCK LIMIT, HYPERFINE-STRUCTURE, NEON, ORBITALS, POLARIZABILITIES, SPECTROSCOPY, VALENCE, VIBRATIONAL FREQUENCIES, WAVEFUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QH96700033},
	author = {Duffy, P. and Chong, D. P. and Dupuis, M.}
}
@article {3020,
	title = {ASSESSMENT OF KOHN-SHAM DENSITY-FUNCTIONAL ORBITALS AS APPROXIMATE DYSON ORBITALS FOR THE CALCULATION OF ELECTRON-MOMENTUM-SPECTROSCOPY SCATTERING CROSS-SECTIONS},
	journal = {Physical Review A},
	volume = {50},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: PX179Times Cited: 122Cited Reference Count: 122Part A},
	month = {Dec},
	pages = {4707-4728},
	type = {Review},
	keywords = {BAND-GAPS, BINDING-ENERGY, DIPOLE-MOMENT, ENERGIES, EXCHANGE-CORRELATION POTENTIALS, HARTREE-FOCK LIMIT, IONIZATION-POTENTIALS, LOCAL-DENSITY, OUTER-VALENCE IONIZATION, QUASIPARTICLE, SPECTRA, VERTICAL, WAVE-FUNCTIONS},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1994PX17900032},
	author = {Duffy, P. and Chong, D. P. and Casida, M. E. and Salahub, D. R.}
}
