@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 {2046,
	title = {Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar},
	journal = {International Journal of Quantum Chemistry},
	volume = {108},
	number = {8},
	year = {2008},
	note = {ISI Document Delivery No.: 297FSTimes Cited: 0Cited Reference Count: 48Chong, Delano P. Segala, Maximiliano Takahata, Yuji Baerends, E. J.},
	month = {Jul},
	pages = {1358-1368},
	type = {Article},
	abstract = {The method developed recently for prediction of Is electron spectra is now extended to the 2p spectra of SiH4, PH3, H2S, HCl, and Ar. The method for X-ray absorption spectra involves the use of Delta E for the excitation and ionization energies, and application of time-dependent density functional theory using the exchange-correlation potential known as statistical average of orbital potentials for the intensities. Additional assumptions and approximations are also made. The best exchange-correlation functional E-xc for the earlier calculation of Delta E in Is spectra of C to Ne (namely Perdew-Wang 1986 exchange, combined with Perdew-Wang 1991 correlation) is no longer used in this work on 2p spectra of Si to Ar. Instead, recently tested Exc good for 2p core-electron binding energies (known as OPTX) for exchange and LYP for correlation, plus scalar zeroth-order regular approximation is adopted here for the Delta E calculations. Our calculated X-ray absorption spectra are generally in good agreement with experiment. Although the predictions for the higher excitations suffer from basis set difficulties, our procedure should be helpful in the interpretation of absorption spectra of 2p electrons of Si to Ar. In addition, we report calculated results for other kinds of electron spectra for SiH4, PH3, H2S, HCl, and Ar, including valence electron ionizations and excitations as well as X-ray emission. (C) 2008 Wiley Periodicals, Inc.},
	keywords = {2p spectra, ACCURATE, CORE, DFT, ELECTRON BINDING-ENERGIES, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, EXCITED-STATES, GAS, INNER, ionizations, MOLECULES, PHOTOELECTRON-SPECTRA, X-ray absorption spectra, X-ray emission spectra},
	isbn = {0020-7608},
	url = {<Go to ISI>://000255603100007},
	author = {Chong, D. P. and Segala, M. and Takahata, Y. and Baerends, E. J.}
}
