@article {1197,
	title = {Transport and relaxation properties of isotopomeric hydrogen-helium binary mixtures. II. HD, D-2, T-2-He mixtures},
	journal = {Molecular Physics},
	volume = {103},
	number = {1},
	year = {2005},
	note = {ISI Document Delivery No.: 886WNTimes Cited: 4Cited Reference Count: 57},
	month = {Jan},
	pages = {45-58},
	type = {Article},
	abstract = {The comprehensive comparison between calculated bulk non-equilibrium properties of hydrogen-helium isotopomeric mixtures and experiment that has previously been carried out for H-2-helium mixtures [2004, Molec. Phys., submitted] has been extended to mixtures of HD, D-2 and T-2 with He-3 and He-4. For HD-He-4 mixtures, comparison is also made, where possible, with previous calculations of Kohler and Schaefer [1983, Physica A, 120, 185]. The phenomena examined herein include low temperature interaction second virial coefficients, binary diffusion and thermal conductivity coefficients, rotational relaxation, transport property field effects and flow birefringence. Scattering calculations have been carried out for the HD-He PES of Schaefer and Kohler [1985, Physica A, 129, 469], and for both the Kohler-Schaefer and Tao [1994, J. chem. Phys., 100, 4947] potential surfaces for the D-2-He and T-2-He interactions. Comparisons between calculated and experimental results for HD, D-2, T-2-He mixtures confirm the conclusion, reached earlier from the H-2-He comparisons, that these potential surfaces are very close to the correct one for the hydrogen-helium interaction, and that the small differences between them cannot be distinguished readily by measurements of bulk gas phenomena unless the attendant experimental uncertainties are better than +/-0.3\%.},
	keywords = {AB-INITIO CALCULATION, BOILING-POINT, DEUTERON MAGNETIC-RESONANCE, GAS-MIXTURES, LINE-SHAPES, NOBLE-GASES, POTENTIAL-ENERGY SURFACE, RAMAN-Q-BRANCH, ROTATIONAL RELAXATION, THERMAL-DIFFUSION FACTOR},
	isbn = {0026-8976},
	url = {<Go to ISI>://000226263800006},
	author = {McCourt, F. R. W. and Weir, D. and Thachuk, M. and Clark, G. B.}
}
@article {471,
	title = {Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers},
	journal = {Journal of Computational Chemistry},
	volume = {23},
	number = {3},
	year = {2002},
	note = {ISI Document Delivery No.: 516HWTimes Cited: 2Cited Reference Count: 36},
	month = {Feb},
	pages = {394-401},
	type = {Article},
	abstract = {We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH(OCH3))(n) (PVME), and (CH2CH(COCH3))(n) (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.},
	keywords = {AES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS},
	isbn = {0192-8651},
	url = {<Go to ISI>://000173548700008},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
@article {470,
	title = {Theoretical X-ray photoelectron and Auger electron spectra of polymers by density functional theory calculations using model dimers},
	journal = {Journal of Molecular Structure-Theochem},
	volume = {619},
	year = {2002},
	note = {ISI Document Delivery No.: 624QZTimes Cited: 2Cited Reference Count: 21},
	month = {Dec},
	pages = {241-247},
	type = {Article},
	abstract = {We present theoretical X-ray photoelectron spectra (XPS) and Auger electron spectra (AES) for polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. The simulated XPS and AES of three polymers [poly(ethylene) (PE), poly(cis-butadiene) (PcBD), and poly(styrene) (PS)] by DFT calculations using model molecules are in good accordance with the experimental ones. The combined analysis of AES and XPS enable us to clarify the electronic structure of single and double,excitation for polymers from the theoretical viewpoint. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, Auger electron spectra, density, ENERGY, functional theory, LINE-SHAPES, molecular orbital calculation, polymer, SIO2, X-ray photoelectron spectra},
	isbn = {0166-1280},
	url = {<Go to ISI>://000179773300019},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Chong, D. P.}
}
