@article {1548,
title = {Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {151},
number = {1},
year = {2006},
note = {ISI Document Delivery No.: 017GXTimes Cited: 12Cited Reference Count: 40},
month = {Mar},
pages = {9-13},
type = {Article},
abstract = {Density functional theory (DFT) calculations have been performed on the gas-phase 2p core-electron binding energies (CEBEs) of Si and Ar in 145 cases using the following procedure: AEKS (scalar-ZORA + E-xc)/TZP//HF/6-31G(d). Delta E-KS is the difference in the total Kohn-Sham energies of the 2p-ionized cation and the neutral parent molecule calculated by DFT using different exchange-correlation functionals E-xc with triple-zeta polarized basis set, at molecular geometry optimized by HF/6-31G(d), and relativistic effects have been estimated by scalar zeroth-order regular approximation. Among the 26 functionals tested, the form of E-xc giving the best overall performance was found to be the combination of OPTX exchange and LYP correlation functionals. For that functional, the average absolute deviation (AAD) of the 145 calculated CEBEs from experiment is 0.26 cV. There are seven other exchange-correlation functionals that led to AADs of less than 0.30 eV. Some functionals give lower AADs than E-xc=OPTX-LYP for some individual elements. In the case of Si, for example, the combination of either mPW91-PBE or Becke88-Perdew86 led to an AAD of only 0.10 eV for 56 silicon-containing molecules. Another example is the case of the argon atom, for which the choice of E-xc=OPTX-Perdew86 yields a value for CEBE equal to the experimental value. (c) 2005 Elsevier B.V. All rights reserved.},
keywords = {ABSORPTION, ACCURATE, Ar(2p), ARGON, BEHAVIOR, Cl(2p), emission, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, L-shell ionization, P(2p), POTENTIALS, RAY PHOTOELECTRON-SPECTROSCOPY, S(2p), Si(2p), SILICON, XPS},
isbn = {0368-2048},
url = {://000235683200003},
author = {Segala, M. and Takahata, Y. and Chong, D. P.}
}
@article {1386,
title = {Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory},
journal = {Journal of Computational Chemistry},
volume = {27},
number = {2},
year = {2006},
note = {ISI Document Delivery No.: 999IGTimes Cited: 3Cited Reference Count: 52},
month = {Jan},
pages = {163-173},
type = {Article},
abstract = {Spectroscopic constants of the ground and next seven low-lying excited states of diatomic molecules CO, N-2, P-2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time-dependent density functional theory (TD-DFT) and a recently developed Slater type basis set, ATZP. Spectroscopic constants, including the equilibrium distances r(e), harmonic vibrational frequency omega(e), vibrational anharmonicity omega(e)x(e), rotational constant B-e, centrifugal distortion constant D-e, the vibration-rotation interaction constant alpha(e), and the vibrational zero-point energy E-n(0), were generated in an effort to establish a reliable database for electron spectroscopy. By comparison with experimental values and a similar model with an established larger Slater-type basis set, et-QZ3P-xD, it was found that this model provides reliably accurate results at reduced computational costs, for both the ground and excited states of the molecules. The over all errors of all eight lowest lying electronic states of the molecules under study using the effective basis set are r(e)(+/- 4\%), omega(e)(+/- 5\% mostly without exceeding +/- 20\%), omega(e)x(e)(+/- 5\% mostly without exceeding 20\%, much more accurate than a previous study on this constant of +/- 30\%), B-e(+/- 8\%), D-e(+/- 10\%), alpha(e)(+/- 10\%), and E-n(0)(+/- 10\%). The accuracy obtained using the ATZP basis set is very competitive to the larger et-QZ3P-xD basis set in particular in the ground electronic states. The overall errors in r(e), omega(e)x(e) and alpha(e) in the ground states were given by +/- 0.7, +/- 10.1, and +/- 8.4\%, respectively, using the efficient ATZP basis set, which is competitive to the errors of +/- 0.5, +/- 9.2, and +/- 9.1\%, respectively for those constants using the larger et-QZ3P-xD basis set. The latter basis set, however, needs approximately four times of the CPU time on the National Supercomputing Facilities (Australia). Due to the efficiency of the model (TD-DFT, SAOP and ATZP), it will be readily applied to study larger molecular systems. (c) 2005 Wiley Periodicals, Inc.},
keywords = {Density Function Theroy, diatomic molecules, DIPOLE-MOMENT, ELECTRONIC-STRUCTURE, emission, EXCITATION-ENERGIES, excited, FREQUENCIES, GAUSSIAN-BASIS SETS, ground state, INDUCED POLARIZATION FUNCTIONS, ORBITALS, POTENTIALS, SPECTRA, spectroscopic constants, STATES, SURFACES},
isbn = {0192-8651},
url = {://000234382400005},
author = {Falzon, C. T. and Chong, D. P. and Wang, F.}
}
@article {4047,
title = {Spatial and temporal profiles of indium in a furnace atomization plasma excitation spectrometry source},
journal = {Applied Spectroscopy},
volume = {51},
number = {11},
year = {1997},
note = {ISI Document Delivery No.: YP332Times Cited: 5Cited Reference Count: 39},
month = {Nov},
pages = {1715-1721},
type = {Article},
abstract = {Spatially resolved emission and absorption intensities from the indium 303.93-nm resonance line were measured in a furnace atomization plasma excitation spectrometry (FAPES) source. These measurements show that the spatial structure observed in the analyte emission is due to two effects, The first is the spatial distribution of analyte atoms in the source. The absorption measurements show that this spatial distribution is fairly uniform. There is a slight gradient, with analyte concentrations increasing from the cuvette wall to the center electrode. The fine structure in the emission intensity profiles must therefore be caused by the dependence of the degree of analyte excitation on position within the cuvette. This structure suggests that the FAPES source operates as an atmospheric-pressure radio-frequency glow discharge. Negative glows are seen adjacent to the graphite cuvette wall and center electrode.},
keywords = {ABSORPTION, aluminum, ANALYTE, ATOMIC-ABSORPTION, CCD, DYNAMICS, emission, EMISSION-SPECTROMETRY, FAPES, FURNACE ATOMIZATION PLASMA EXCITATION SPECTROMETRY, GRAPHITE-FURNACE, indium, INVESTIGATING ELECTROTHERMAL ATOMIZATION, LEAD, profile, SPATIAL, SPECTROSCOPY},
isbn = {0003-7028},
url = {://000071266300022},
author = {LeBlanc, C. W. and Blades, M. W.}
}
@article {2809,
title = {X-RAY-ABSORPTION NEAR-EDGE STRUCTURE AT THE FLUORINE-K EDGE IN CAF2 AND BAF2},
journal = {Physical Review B},
volume = {48},
number = {21},
year = {1993},
note = {ISI Document Delivery No.: ML281Times Cited: 9Cited Reference Count: 17},
month = {Dec},
pages = {15578-15583},
type = {Article},
abstract = {A band-structure method has been developed for modeling the near-edge structure in fluorine K-edge x-ray absorption in CaF2 and BaF2. The core-hole potential is included with a supercell technique. The model describes the main features of the experimental absorption spectra up to about 15 eV above the absorption threshold. The excitonic peak at the absorption threshold is followed by a series of peaks whose spacing changes in going from CaF2 to BaF2 by an amount consistent with electron diffraction from crystal-lattice planes. The interpretation of the higher-energy part of the absorption spectrum is complicated by possible multielectron excitations.},
keywords = {emission, SPECTRA, XANES},
isbn = {0163-1829},
url = {://A1993ML28100007},
author = {Gao, Y. and Tiedje, T. and Wong, P. C. and Mitchell, K. A. R.}
}