@article {29816,
	title = {Computational study of the structures and photoelectron spectra of gas-phase nitrosamines: Dimethylnitrosamine, N-nitrosopyrrolidine and 1-nitrosoaziridine},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {232},
	year = {2019},
	pages = {35 - 39},
	abstract = {<p>The structures of three nitrosamines in gas phase are optimized with various levels of theory available in the Gaussian program. For dimethylnitrosamine and N-nitrosopyrrolidine, the reported rotational constants from microwave spectra let us select the best optimized geometry. For 1-nitrosoaziridine, however, we decide to choose the geometry optimized by CCSD/cc-pVTZ method. At these geometries, the photoelectron spectra are calculated with established methods using the Amsterdam Density Functional program. The calculated ionization energies of valence electrons agree well with available experimental data and provide values for the missing photoelectron data. On the other hand, the computed core-electron binding energies of dimethylnitrosamine agree well with the values from 1975 X-ray solid-state photoelectron spectra after adding the work function. The predicted values for N-nitrosopyrrolidine and 1-nitrosoaziridine must wait for experiments for confirmation.</p>},
	keywords = {core-electron binding energies, ESCA, Nitrosamines, photoelectron spectra, structures, Vertical ionization energies},
	issn = {0368-2048},
	doi = {https://doi.org/10.1016/j.elspec.2018.12.001},
	url = {http://www.sciencedirect.com/science/article/pii/S0368204818302275},
	author = {Delano P. Chong}
}
@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 {1082,
	title = {Density functional calculation of K-shell spectra of small molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {148},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 945UITimes Cited: 10Cited Reference Count: 44},
	month = {Aug},
	pages = {115-121},
	type = {Article},
	abstract = {Both Delta E-KS and time-dependent density functional theory (TD-DFT) methods, with approximations for the singlet-triplet splitting and for the relativistic corrections, were tested for the calculation of K-shell spectra of Ne, HF, H2O, NH3, CH4, and CO. Results from several exchange-correlation functionals as well as diffuse basis sets were compared with available experimental data. Excellent core excitation and core-electron ionization energies for Ne, HF, H2O, NH3, CH4, and CO can be obtained from Delta E with Perdew-Wang 1986 exchange and Perdew-Wang 1991 correlation functionals; and reasonable intensities for singlet excitations, from TD-DFT with exchange-correlation potential known as statistical average of orbital potentials. The dependence of the quality of Delta E on basis set is as expected: excitations to higher Rydberg levels requiring more diffuse functions. However, the oscillator strength seems to be more sensitive to the quality of the basis set. Suggestions are made for extending the procedure to larger systems. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {ACCURATE, CO, core-electron binding energies, DFT, diffuse STO functions, EDGE, ELECTRON BINDING-ENERGIES, EXCITATION, EXCITED-STATES, GAS-PHASE, inner-shell excitation spectra, intensities, NEON, OSCILLATOR-STRENGTHS, relative, Rydberg levels, Slater-type orbitals, SPECTROSCOPY, time-dependent DFT},
	isbn = {0368-2048},
	url = {<Go to ISI>://000230527300007},
	author = {Chong, D. P.}
}
@article {4768,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {106},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 274BPTimes Cited: 7Cited Reference Count: 40},
	month = {Jan},
	pages = {1-6},
	type = {Article},
	abstract = {Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {AFFINITIES, APPROXIMATION, ATOMS, core-electron binding energies, DFT, ESCA, ethyl perfluoroacetate, GAS-PHASE, ISOMERS, MOLECULES, SPECTRA, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000084744100001},
	author = {Chong, D. P. and Bureau, C.}
}
@article {4769,
	title = {Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO},
	journal = {International Journal of Quantum Chemistry},
	volume = {76},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 262BNTimes Cited: 4Cited Reference Count: 25},
	month = {Jan},
	pages = {44-50},
	type = {Article},
	abstract = {The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley \& Sons, Inc.},
	keywords = {APPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET},
	isbn = {0020-7608},
	url = {<Go to ISI>://000084046000004},
	author = {Chong, D. P. and Cavigliasso, G.}
}
@article {4502,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 185AQTimes Cited: 10Cited Reference Count: 25},
	month = {Jan},
	pages = {24-27},
	type = {Article},
	abstract = {Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.},
	keywords = {APPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000079646300004},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {3631,
	title = {Density functional calculation of core-electron binding energies of glycine conformers},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VA966Times Cited: 19Cited Reference Count: 23},
	month = {Jun},
	pages = {1005-1007},
	type = {Article},
	abstract = {Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. When a large basis set such as Dunning{\textquoteright}s correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans{\textquoteright} theorem.},
	keywords = {APPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996VA96600029},
	author = {Chong, D. P.}
}
