@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 {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 = {<Go to ISI>://000235683200003},
	author = {Segala, M. and Takahata, Y. and Chong, D. P.}
}
@article {1585,
	title = {DFT calculation of core-electron binding energies of pyrimidine and purine bases},
	journal = {International Journal of Quantum Chemistry},
	volume = {106},
	number = {13},
	year = {2006},
	note = {ISI Document Delivery No.: 082IQTimes Cited: 12Cited Reference Count: 12Takahata, Yuji Okamoto, Andre K. Chong, Delano P.13th Brazilian Symposium of Theoretical ChemistryNOV 20-23, 2005Sao Pedro, BRAZILNatl Res Council, CAPES, Rede Nanotecnol Mole \& Interfaces, FAPESP, FAPERJ, FAPDFSp. Iss. SI},
	month = {Nov},
	pages = {2581-2586},
	type = {Proceedings Paper},
	abstract = {We calculated the accurate core-electron binding energies (CEBEs) of pyrimidine and purine bases in their isolated forms in the gas phase, i.e., uracil (U), thymine (T), cytosine (C), adenine (A), and guanine (G), using density functional theory (DFT) with the scheme Delta E (PW86-PW91)/TZP//HF/6-31G*. The relative magnitude of calculated CEBEs of the same type of atom in the gas phase pyrimidine and purine bases reflect its chemical environment. Comparison between the calculated CEBEs of the bases in the gas phase and observed CEBEs of the same molecules in the solid state permitted estimation of the approximate work functions (WD). Using the approximate WD, it was possible to calculate approximate CEBEs of the DNA bases in the solid state. The average absolute deviation from experiment was 0.37 eV. (C) 2006 Wiley Periodicals, Inc.},
	keywords = {ACCURATE, CEBE, DFT, DNA bases, ESCA, SHIFTS},
	isbn = {0020-7608},
	url = {<Go to ISI>://000240380400006},
	author = {Takahata, Y. and Okamoto, A. K. and Chong, D. P.}
}
@article {1153,
	title = {Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE) - Part II. Anodized 7075-T6 Al alloy},
	journal = {Applied Surface Science},
	volume = {252},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 993WHTimes Cited: 6Cited Reference Count: 46},
	month = {Dec},
	pages = {1305-1312},
	type = {Article},
	abstract = {The methods of X-ray pbotoelectron spectroscopy (XPS), secondary-ion mass spectrometry (SIMS), and scanning electron microscopy (SEM) have been used to investigate aspects of the bonding of bis-1,2-(triethoxysilyl)ethane (BTSE) onto anodized samples of 7075-T6 aluminum alloy that have been subjected to the various pre-treatments considered in Part I. The oxide layer thins when this sample is subjected to a Forest Products Laboratory (FPL) treatment; topographical changes are detected by SEM after only 5 min, and the "scallop structures" increase in size for longer times of the FPL treatment. These 7075-Al surfaces adsorb more BTSE than the high-purity Al samples considered in Part I, although the interfacial bonding indicated by the [AlOSi](+)/[Al2O](+) SIMS ratios measured for the former samples are constant for different times of FPL treatment, unlike the situation for high-purity Al. Heating anodized 7075-Al samples, either before or after FPL treatment, has no significant effect on the subsequent BTSE adsorption, but a H-2 plasma treatment can enhance the interfacial Al-O-Si bonding with a decrease in the total BTSE polymerization. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {2024-T3, AGENTS, aluminum, corrosion, COUPLING, ESCA, HYDROXIDES, silane adsorption, SIMS, SPECTROSCOPY, surface pre-treatment, THIN-FILMS, X-ray photoelectron, XPS, XPS INVESTIGATIONS, ZIRCONIUM-OXIDE},
	isbn = {0169-4332},
	url = {<Go to ISI>://000233985900015},
	author = {Kim, J. and Teo, M. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {1282,
	title = {Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE) - Part I. High-purity Al with native oxide},
	journal = {Applied Surface Science},
	volume = {252},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 993WHTimes Cited: 5Cited Reference Count: 39},
	month = {Dec},
	pages = {1293-1304},
	type = {Article},
	abstract = {A remote microwave-generated H-2 plasma and heating to 250 degrees C were separately used to modify high-purity oxidized aluminum surfaces and to assess whether these treatments can help enhance adhesion with bis-1,2-(triethoxysilyl)ethane (BTSE) coatings. Different initial oxide surfaces were considered, corresponding to the native oxide and to surfaces formed by the Forest Products Laboratory (FPL) treatment applied for either 15 or 60 min. BTSE is applied from solution at pH 4, and competing processes of etching, protonation (to form OH groups) and coupling (to form Al-O-Si interfacial bonds) occur at the solid-liquid interface. Scanning electron microscopy (SEM) was used to determine how the topographies of the modified Al surfaces changed with the different pre-treatments and with exposure to a buffer solution of pH 4. Secondary-ion mass spectrometry (SIMS) was used to determine the direct amount of Al-O-Si interfacial bonds by measuring the ratio of peak intensities 71-70 amu, while X-ray photoelectron spectroscopy (XPS) was used to determine the overall strength of the silane coating adhesion by measuring the Si 2p signals before and after application of an ultrasonic rinse to the coated sample. Measured Al 2p and O 1s spectra helped assess how the different pre-treatments modified the various Al oxidized surfaces prior to BTSE coating. Pre-treated samples that showed increased Al-O-Si bonding after BTSE coating corresponded to surfaces, which did not show evidence of significant etching after exposure to a pH 4 environment. This suggests that such surfaces are more receptive to the coupling reaction during exposure to the BTSE coating solution. These surfaces include all H-2 plasma-treated samples, the heated native oxide and the sample that only received the 15 min FPL treatment. In contrast, other surfaces that show evidence of etching in pH 4 environments are samples that received lower amounts of Al-O-Si interfacial bonding. Overall, heating improved the BTSE adhesive bonding for the native Al oxide, while H-2 plasma treatment improved the BTSE bonding for surfaces that had initially been FPL-treated for 15 and 60 min. (c) 2005 Elsevier B.V All rights reserved.},
	keywords = {aluminum, ESCA, OXIDATION, PARALLEL FACTOR-ANALYSIS, silane adsorption, SILANE COUPLING AGENTS, SIMS, SPECTROSCOPY, surface pre-treatment, THIN-FILMS, TOF-SIMS, X-ray photoelectron, XPS, XPS INVESTIGATIONS, ZIRCONIUM-OXIDE},
	isbn = {0169-4332},
	url = {<Go to ISI>://000233985900014},
	author = {Teo, M. and Kim, J. and Wong, P. C. and Wong, K. C. and Mitchell, K. A. R.}
}
@article {949,
	title = {Electron binding energies of Si 2p and S 2p for Si- and S-containing substances by DFT calculations using the model molecules},
	journal = {Polymer Journal},
	volume = {36},
	number = {8},
	year = {2004},
	note = {ISI Document Delivery No.: 860UCTimes Cited: 2Cited Reference Count: 39},
	pages = {600-606},
	type = {Article},
	abstract = {Si 2p and S 2p core-electron binding energies (CEBE)s of Si- and S-containing molecules were calculated by deMon DFT program using Slater{\textquoteright}s transition-state (TS) concept. In the previous works, we could not obtain the calculated values to the experimental ones of third periodic 2p CEBEs for the molecules within the range of averaged absolute deviation (AAD) of 1.0eV, although the values were calculated by the unrestricted generalized transition-state (uGTS) method. Here, we were able to get the reasonable Si 2p and S 2p CEBEs of 11, and 12 gas molecules in the AAD of 0.37 and 0.46 eV, respectively from the CEBE calculations by the unrestricted generalized diffuse ionization (uGDI) method with a modification of screening constants for third periodic elements of the 2p core-hole. Furthermore, we estimated WD (work function and the other energies) values of seven Si- and S-containing polymers [(Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n), (PDMSO), (Si(C6H5)CH3)(n) (PMPS), (Si(C6H5)CH3O)(n) (PPMSO), ((CH2CH2)S)(n) (PETHS), ((CH2(CH2)(4)CH2)SO2). (PHMS), ((C6H4)S)(n) (PPS)] from the differences between calculated CEBE values for the model molecules and experimental ones on the solid polymers.},
	keywords = {APPROXIMATION, CALCULATIONS, CORE, core-electron binding energy, DENSITY-FUNCTIONAL THEORY, DFT, EMISSION-SPECTRA, ESCA, FILMS, FLUORESCENCE, ION IRRADIATION, POLYMER CONVERSION, X-ray photoelectron, X-ray photoelectron spectra},
	isbn = {0032-3896},
	url = {<Go to ISI>://000224367800004},
	author = {Motozaki, W. and Otsuka, T. and Endo, K. and Chong, D. P.}
}
@article {1002,
	title = {Is HAM/3 (Hydrogenic Atoms in Molecules, Version 3) a semiempirical version of DFT (density functional theory) for ionization processes?},
	journal = {Journal of the Brazilian Chemical Society},
	volume = {15},
	number = {2},
	year = {2004},
	note = {ISI Document Delivery No.: 823IBTimes Cited: 7Cited Reference Count: 69},
	month = {Mar-Apr},
	pages = {282-291},
	type = {Article},
	abstract = {We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86)/cc-pVTZ and -epsilon(SAOP)/TZP, and ab initio Hartree-Fock (HF)/cc-pVTZ. HAM/3 reproduced numerical values more closely to those calculated by the nonempirical DFTs than to those obtained by HF method. Core-electron binding energies (CEBEs) of aniline, nitrobenzene and p-nitro aniline, were also calculated by HAM/3 and nonempirical DeltaFT using DE method. A nonempirical DFT model, designated as DeltaE(KS) (PW86-PW91)/TZP model, resulted accurate CEBEs ( average absolute deviation of 0.14 eV) with high efficiency. Although absolute magnitude of HAM/3 CEBEs has error as much as 3 eV, the error in the chemical shifts DeltaCEBE is much smaller at 0.55 eV. While the CEBE results do not lead to any definite answer to the question in the title, the trends in valence-electron VIPs indicate that HAM/3 does not approximate DFT with accurate exchange-correlation potentials, but seems to simulate approximate functionals such as B88-P86.},
	keywords = {ACCURATE, BASIS-SET, CEBE, DFT, ELECTRON BINDING-ENERGIES, ESCA, EXCHANGE-ENERGY, HAM-3, HAM/3, MO THEORY, ORGANIC-MOLECULES, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, SUBSTITUTED BENZENES, vertical ionization potential, ZETA},
	isbn = {0103-5053},
	url = {<Go to ISI>://000221603000019},
	author = {Takahata, Y. and Chong, D. P. and Segala, M.}
}
@article {750,
	title = {DFT calculation of core-electron binding energies},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {133},
	number = {1-3},
	year = {2003},
	note = {ISI Document Delivery No.: 754ZWTimes Cited: 40Cited Reference Count: 70},
	month = {Nov},
	pages = {69-76},
	type = {Article},
	abstract = {A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {ADF, BASIS-SETS, CEBE, CHEMICAL-SHIFTS, CONJUGATED, core-electron binding energy, CORRECT ASYMPTOTIC-BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, DFF, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR CALCULATIONS, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, X-RAY-EMISSION, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000187364200010},
	author = {Takahata, Y. and 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 {4229,
	title = {Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {21},
	year = {1998},
	note = {ISI Document Delivery No.: 108FRTimes Cited: 21Cited Reference Count: 62},
	month = {Jun},
	pages = {8950-8956},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]},
	keywords = {APPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000075255900021},
	author = {Chong, D. P. and Hu, C. H.}
}
@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 {3313,
	title = {ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL},
	journal = {Journal of Physics and Chemistry of Solids},
	volume = {56},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: RF331Times Cited: 26Cited Reference Count: 50},
	month = {Aug},
	pages = {1131-1140},
	type = {Article},
	abstract = {The valence X-ray photoelectron spectra (XPS) of six representative polymers [CH2-CHR)(n) (R = H, CH3, OH, F), (CH2-CH2-NH)(n), and (CH2-CH2-O)(n)] were analysed by a semi empirical HAM/3 MO method using model molecules [H-(CH2-CHR)(n)-H, (R = H, CH3, OH, F), H2N-(CH2-CH2-NH)(n)-H, and HO-(CH2-CH2-O)(n)-H] with n = 2 to 5. The calculated AlK alpha photo electron spectra were obtained using Gaussian functions of an approximate linewidth (0.10I(k)); I-k = I{\textquoteright}(k) - WD, where I{\textquoteright}(k); is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function, polarization energy and other effects. To explain the broader linewidth for the inner valence spectra, we propose that the lifetime of the 2s hole states are shorter because the holes can be filled by 2p electrons in ultra-violet emission or radiationless transition. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40 eV. The present results suggest that the spectra can be analysed by the calculations for model trimers.},
	keywords = {BAND, CLUSTER-EXPANSION, Electronic Structure, ELECTRONIC-STRUCTURE, ENERGY-LEVELS, ESCA, IONIZATION, photoelectron spectroscopy, POLYETHYLENE, POLYMERS, POLYOXYMETHYLENE, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, WAVEFUNCTION},
	isbn = {0022-3697},
	url = {<Go to ISI>://A1995RF33100017},
	author = {Endo, K. and Kaneda, Y. and Aida, M. and Chong, D. P.}
}
@article {3312,
	title = {SIMULATION OF THE VALENCE X-RAY PHOTOELECTRON-SPECTRA OF 16 POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE MODEL MOLECULES},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {68},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QP061Times Cited: 17Cited Reference Count: 40},
	month = {Feb},
	pages = {528-538},
	type = {Article},
	abstract = {The HAM/3 method was used to provide a better assignment of the valence X-ray photoelectron spectra of 16 polymers involving nitrogen, oxygen, fluorine, a glucose unit, and a benzene nucleus using the monomer, dimer or trimer model molecules without consideration of the contraction factor of the energy scale. The calculated A1 K alpha photoelectron spectra were obtained using Gaussian functions of a fixed approximate linewidth, 0.10 I-k and I-k=I-k{\textquoteright}-WD, where I-K{\textquoteright} is the vertical ionization potential of each MO and WD is an approximate shift to account for the work function of the sample and other energy (polarization energy and so on) effects. We assumed that WD corresponds to the shift that we must apply before we can compare the calculated spectrum for the single model molecule with the observed spectrum for the solid. The approximate linewidth corresponds to the experimental result that the inner valence spectra are broader. The theoretical spectra showed good agreement with the spectra of the polymers observed between 0-40 eV.},
	keywords = {CO2, CORE, ELECTRONIC-STRUCTURE, ENERGY-LEVELS, ESCA, HAM-3, N2O, POLYOXYMETHYLENE, SPECTROSCOPY, XPS SPECTRA},
	isbn = {0009-2673},
	url = {<Go to ISI>://A1995QP06100014},
	author = {Endo, K. and Inoue, C. and Kaneda, Y. and Aida, M. and Kobayashi, N. and Chong, D. P.}
}
