@article {2392,
	title = {Theoretical study of the electronic spectra of s-triazine vapour},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {87},
	number = {8},
	year = {2009},
	note = {ISI Document Delivery No.: 493VQTimes Cited: 3Cited Reference Count: 37Chong, Delano P.},
	month = {Aug},
	pages = {1148-1153},
	type = {Article},
	abstract = {The ionization and excitation spectra of valence and core electrons of s-triazine in the gas phase are studied with ab initio, density functional, and semi-empirical methods. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons. The calculated excitation energies are consistent with experiment.},
	keywords = {AB-INITIO, AZINES, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, DFT, electron spectra, ESCA, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, HYDROGEN, IONIZATION-POTENTIALS, ionizations, MOLECULAR CALCULATIONS, N-2, photoelectron spectra, s-triazine, SPECTROSCOPY, UV absorption},
	isbn = {0008-4042},
	url = {<Go to ISI>://000269766800008},
	author = {Chong, D. P.}
}
@article {3936,
	title = {An extended mass range quadrupole for electrospray mass spectrometry},
	journal = {International Journal of Mass Spectrometry and Ion Processes},
	volume = {162},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: XD007Times Cited: 10Cited Reference Count: 39},
	month = {Mar},
	pages = {121-127},
	type = {Article},
	abstract = {The mass range of a quadrupole mass spectrometer with an electrospray source has been increased from m/z 4000 to m/z 8585 by lowering the radio frequency of the quadrupole power supply from 1.00 MHz to 683 kHz. Unit mass resolution at m/z 5030 can be achieved. The sensitivity below m/z 3000 shows only small changes as expected from phase space arguments. Spectra of poly propylene glycol and soybean agglutinin with peaks in the range m/z 4000-7000 are described. (C) 1997 Elsevier Science B.V.},
	keywords = {CLUSTERS, COMPLEXES, CONFORMATIONAL-CHANGES, DISSOCIATION, ELECTROSPRAY, high mass, IONIZATION-POTENTIALS, IONS, non-covalent, NONCOVALENT INTERACTIONS, PROTEINS, quadrupole mass spectrometer, SOYBEAN AGGLUTININ},
	isbn = {0168-1176},
	url = {<Go to ISI>://A1997XD00700011},
	author = {Collings, B. A. and Douglas, D. J.}
}
@article {3916,
	title = {Recent advances in the practical and accurate calculation of core and valence XPS spectra of polymers: from interpretation to simulation?},
	journal = {Nuclear Instruments \& Methods in Physics Research Section B-Beam Interactions with Materials and Atoms},
	volume = {131},
	number = {1-4},
	year = {1997},
	note = {ISI Document Delivery No.: YC279Times Cited: 5Cited Reference Count: 712nd International Symposium on Ionizing Radiation and Polymers (IRaP 96)NOV 03-08, 1996GUADELOUPE, FRANCECEA Saclay, DSM DRECAM, Univ Antilles Guyane, Int Atom Energy Agcy, Inst Oberflachenmodifizierung},
	month = {Aug},
	pages = {1-12},
	type = {Proceedings Paper},
	abstract = {Core and valence X-ray Photoelectron Spectroscopies (XPS) are routinely used to obtain information on the chemical composition, bonding and homogeneity of polymer surfaces. In spite of their apparent conceptual simplicity, Core and Valence Electron Binding Energies (CEBEs and VEBEs) a few electron-volts (eV) or fractions of an eV apart are difficult to interpret. We present some results obtained with various recent theoretical. approaches. An emphasis is made on a procedure based on the Density Functional Theory (DFT) that enables the calculation of CEBEs and VEBEs which are in remarkable agreement with experiment. The method has been tested on numerous small (3-6 atoms) to fairly large (15-25 atoms) molecules, and shows an average absolute deviation with experiment of only 0.20 eV for CEBEs and 0.30 eV for VEBEs, i.e. compatible with the resolution of the best XPS experiments carried out at the moment. Besides the quality of its predictions, the procedure takes advantage of the speed and CPU time scaling of DFT as a function of system size: it is computationally tractable, even for surprisingly large systems such as polymers, and may be an interesting accurate alternative to interpret and simulate XPS-probing on real systems, We illustrate the usefullness and pitfalls of this approach in fundamental as well as applied fields such as in the study of Polyacrylonitrile (PAN), Polytetrafluoroethylene (PTFE), Polyvinyldifluoride (PVdF) and gamma-Aminopropyltriethoxysilane (gamma-APS, an adhesion promoter). (C) 1997 Elsevier Science B.V.},
	keywords = {DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, ESCA, GREEN-FUNCTION, IONIZATION-POTENTIALS, MO METHOD, MODEL MOLECULES, POLYACRYLONITRILE, POLYETHYLENE LAMELLAE, RAY PHOTOELECTRON-SPECTROSCOPY},
	isbn = {0168-583X},
	url = {<Go to ISI>://A1997YC27900005},
	author = {Bureau, C. and Chong, D. P. and Endo, K. and Delhalle, J. and Lecayon, G. and LeMoel, A.}
}
@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.}
}
@article {6980,
	title = {QUASI-PARTICLE EQUATION FROM THE CONFIGURATION-INTERACTION (CI) WAVE-FUNCTION METHOD},
	journal = {International Journal of Quantum Chemistry},
	volume = {40},
	number = {2},
	year = {1991},
	note = {ISI Document Delivery No.: FX545Times Cited: 7Cited Reference Count: 42},
	month = {Aug},
	pages = {225-242},
	type = {Article},
	abstract = {The Green-function method is a well-known way to reduce the quantum mechanical problem of n electrons moving in the field of clamped nuclei to the problem of solving a one-electron Schrodinger equation (the quasi-particle equation) involving a pseudopotential (the self-energy). This method is widely used in solid-state, low-energy electron-molecule scattering, ionization, and electron attachment theory, and much work has focused on finding accurate self-energy approximations. Unfortunately, the operator nature of the fundamental quantity (Green function) in the usual quasi-particle equation formalism significantly complicates the derivation of self-energy approximations, in turn significantly complicating applications to inelastic scattering and multiconfigurational bound-state problems. For these problems or wherever the operator approach becomes inconvenient, we propose an alternative quasi-particle equation derived wholely within a configuration interaction wave-function formalism and intended to describe the same phenomenology as does the Green function quasi-particle equation. Our derivation refers specifically to electron removal but is readily generalized to electron attachment and scattering. Although the Green function and wave-function quasi-particle equations are different, we emphasize the parallels by rederiving both equations within the equations-of-motion formalism and then producing a wave-function analog of the Green function two-particle-hole Tamm-Dancoff approximation.},
	keywords = {APPROXIMATION, CLOSED-SHELL ATOMS, CORRELATED WAVEFUNCTIONS, ELECTRON PROPAGATOR THEORY, ENERGIES, EXTENSION, IONIZATION-POTENTIALS, KOOPMANS THEOREM, MOLECULES, SCATTERING},
	isbn = {0020-7608},
	url = {<Go to ISI>://A1991FX54500005},
	author = {Casida, M. E. and Chong, D. P.}
}
