@article {860,
	title = {Muonium formation as a probe of radiation chemistry in sub- and supercritical carbon dioxide},
	journal = {Journal of Physical Chemistry A},
	volume = {108},
	number = {52},
	year = {2004},
	note = {ISI Document Delivery No.: 882FPTimes Cited: 5Cited Reference Count: 97},
	month = {Dec},
	pages = {11613-11625},
	type = {Article},
	abstract = {Muonium (Mu = mu(+)e(-)), which can be considered a light isotope of the H atom, has been observed for the first time in supercritical CO2 (ScCo2). It is Unreactive on a time scale of a few microseconds and over a wide density range from well below to well above the CO2 critical density rho(c) = 0.47 g/cm(3). The fraction of muon polarization in muonium, P-Mu, does not vary significantly at low densities but changes quickly at the highest densities, approaching zero. This density dependence is reflected in a concomitant increase observed in the lost fraction of polarization, P-L, demonstrating that the dynamics of Mu formation and depolarization in ScCO2 is a direct probe of radiolysis effects in the terminal muon radiation track. In marked contrast to previous studies in hydrogen-containing solvents, C2H6 and H2O, over comparable density ranges, the diamagnetic fraction, P-D, was found to be almost independent of density in CO2, attributed to the formation of the stable solvated MuCO(2)(+) molecular ion in this hydrogen-free solvent. The differing density dependences of both the Mu and the diamagnetic fraction in Co-2, in comparison with the rather similar trends seen for both in C2H6 and H2O, supports previous claims of a significant role played by proton (muon) transfer reactions in the competing processes involved in Mu formation in hydrogen-containing solvents. In addition to this being the first report of radiolysis effects accompanying energetic positive muons stopping in ScCO2, it is the only report of end of track effects in this solvent, which has many applications in nuclear waste management and green chemistry. With a mass intermediate between that of the electron, which has provided most radiation-chemistry studies in ScCO2 to date, and the proton (or alpha-particle), implanted muons provide a unique data set, characteristic of higher LET radiation, that may be relevant to radiolysis effects induced in ScCO2 by alpha decay from heavy nuclei, for which there are no comparable studies.},
	keywords = {AQUEOUS-SOLUTIONS, CROSS-SECTIONS, EXCESS ELECTRON-TRANSPORT, GAS-PHASE, LIQUID WATER, MAGNETIC-RESONANCE, ORGANIC FREE-RADICALS, PRESSURE-DEPENDENCE, relaxation, SOLVENT ANIONS, SPIN},
	isbn = {1089-5639},
	url = {<Go to ISI>://000225924800018},
	author = {Ghandi, K. and Bridges, M. D. and Arseneau, D. J. and Fleming, Donald G.}
}
@article {4669,
	title = {A computational study of two-state conformational changes in 16-electron [CpW(NO)(L)] complexes (L = PH3, CO, CH2, HCCH, H2CCH2)},
	journal = {Chemistry-a European Journal},
	volume = {5},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 194UQTimes Cited: 20Cited Reference Count: 52},
	month = {May},
	pages = {1598-1608},
	type = {Article},
	abstract = {Electronically and coordinatively unsaturated [Cp*W(NO)(L)] complexes have been postulated as intermediates in several related systems. Model [CpW(NO)(L)] compounds (L= PH3, CO, CH2, H2CCH2, HCCH) have been investigated theoretically by means of density functional theory computational techniques. The structural parameters calculated for saturated [CpW(NO)(PH,)(L)] complexes are in good agreement with the solid-state molecular structures determined crystallographically for the corresponding [Cp*W(NO)(PMe3)(L)] compounds. The 16-electron, singlet [CpW(NO)(L)] species have geometries comparable to those of the same fragment in the phosphine adducts and include a highly pyramidal conformation at W. The energy of the triplet spin state is calculated to be close to or even lower than that of the singlet state for these unsaturated compounds, and depends largely on the pi-bonding capabilities of L (Delta Es-t=Delta E-t-Delta E-s = - 3.3 kcalmol(-1) (PH3), + 2.8 (CO), + 2.4 (CH2), +6.3 (H2CCH2), -2.3 (HCCH)). The optimization of partially constrained structures in both spin states allows for a conformational analysis of the [CpW(NO)(L)] species. The inversion of the conformation of the pyramidal singlet [CpW(NO)(L)] complexes via the planar-at-W triplet species (two-state pathway) is calculated to be competitive with the equivalent process solely along the singlet spin hypersurface. Rotation of the W-CH, bond in the singlet carbene species is also found to proceed more readily via a two-state pathway. The preferred alkyne conformation, the unusually stable triplet states, and the strong W-to-L sc-donation observed in these systems may all be rationalized by the relatively high energies of the occupied orbitals of the formally WO compounds.},
	keywords = {ACTIVATION, CROSSOVER, density functional calculations, H BOND, LIGAND, ligand effects, MOLECULAR CALCULATIONS, ORGANOMETALLIC NITROSYL CHEMISTRY, OXIDATIVE ADDITION, pi interactions, PIANO-STOOL COMPLEXES, REACTIVITY, REDUCTIVE ELIMINATION, SPIN, SPIN-STATE, TUNGSTEN},
	isbn = {0947-6539},
	url = {<Go to ISI>://000080212600026},
	author = {Smith, K. M. and Poli, R. and Legzdins,Peter}
}
@article {3976,
	title = {1D and 2D solid state NMR investigations of the framework structure of As-synthesized AlPO4-14},
	journal = {Solid State Nuclear Magnetic Resonance},
	volume = {9},
	number = {2-4},
	year = {1997},
	note = {ISI Document Delivery No.: YU021Times Cited: 46Cited Reference Count: 21},
	month = {Dec},
	pages = {97-106},
	type = {Article},
	abstract = {The framework structure of As-synthesized ALPO(4)-14 has been investigated with a combination of different one-dimensional Al-27 and P-31 solid State NMR techniques and Al-27/P-31 double resonance methods. The results are found to be fully consistent with the assumed structural model. Al-27 MAS and DOR experiments at three different magnetic field strengths together with simulations show the presence of two tetrahedral sites, one pentacoordinated and one octahedral aluminum site. The Al-27 quadrupolar coupling constants and the P-31 isotropic chemical shifts of the tetrahedral sites correlate well with tetrahedral shear-strain parameters and mean P-O-Al bond angles, respectively. These correlations allow one to assign all of the NMR resonances to specific T-sites in the proposed framework structure. The assignments are then further confirmed by the application of three different two-dimensional heteronuclear correlation methods (i.e., Al-27 {\textendash}> P-31 TEDOR, CP, and INEPT) which reveal the connectivities between AlOx and PO4 polyhedra. The two-dimensional INEPT experiment is applied here for the first time in the solid state. (C) 1997 Published by Elsevier Science B.V.},
	keywords = {AL-27, Al-27 nuclear magnetic resonance spectroscopy, aluminophosphate, ANGLE, double resonance, MOLECULAR, MOLECULAR-SIEVE VPI-5, NUCLEI, P-31 NMR, P-31 nuclear magnetic, QUADRUPOLAR, RESOLUTION, resonance spectroscopy, sieve, SPIN},
	isbn = {0926-2040},
	url = {<Go to ISI>://000071671900004},
	author = {Fyfe, C. A. and Altenschildesche, H. M. Z. and Wong-Moon, K. C. and Grondey, H. and Chezeau, J. M.}
}
@article {3890,
	title = {The electronic spectrum of gaseous CoO in the visible region},
	journal = {Journal of Molecular Spectroscopy},
	volume = {186},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: YV239Times Cited: 20Cited Reference Count: 23},
	month = {Dec},
	pages = {374-402},
	type = {Article},
	abstract = {Laser excitation spectra of gaseous CoO have been recorded using Doppler-limited intracavity spectroscopy and supersonic jet-cooled molecular beam methods, As seen in the molecular beam spectra there are nearly 100 bands arising from the X4 Delta(7/2) spin component of the ground state in the wavelength region 430-720 nm. All of them are very strongly red-degraded and most of them are perturbed, Co-59 hyperfine broadenings or splittings have been observed in many. The bands can be arranged into five electronic transitions, together with a considerable number of "extra" bands induced by perturbations; two of the excited electronic states are (4) Phi, while the other three, which lie within 1700 cm(-1) are (4) Delta. Semi-empirical calculations have been carried out for the (4) Delta excited states, using exchange integrals transferred from the TiO and VO spectra; the predicted energies, spin-orbit structures, and relative intensities in absorption are consistent with the assignment of all three (4) Delta states to the same electron configuration, (4s sigma)(1) (3d delta)(3)(3d pi)(2)(3d sigma)(1) It seems that there are extensive interactions between the excited (4) Delta states, because only one of them gives rise to a recognizable, though irregular, long vibrational progression in absorption. The other two progressions die out abruptly and unexpectedly after three or four members, presumably as a result of interference effects; however, wavelength-resolved fluorescence studies, together with calculations of the Franck-Condon overlap integrals to the various vibrational levels of the ground state, show that the upper state progressions reappear following a region of confused absorption. All of the excited states show highly irregular variations of their vibrational intervals and rotational constants with the vibrational quantum number, v. The wavelength-resolved fluorescence spectra give evidence for new low-lying electronic states of CoO at 3038, 5989, and 9105 cm(-1) based on its vibrational frequency the 3038 cm(-1) state is possibly the sigma delta(4) pi(2)B(4) Sigma(-) state. (C) 1997 Academic Press.},
	keywords = {FEO, GROUND-STATE, HYPERFINE, laser spectroscopy, MOLECULES, ORANGE SYSTEM, SPIN},
	isbn = {0022-2852},
	url = {<Go to ISI>://000071803300017},
	author = {Barnes, M. and Clouthier, D. J. and Hajigeorgiou, P. G. and Huang, G. and Kingston, C. T. and Merer, A. J. and Metha, G. F. and Peers, J. R. D. and Rixon, S. J.}
}
@article {4147,
	title = {Nuclear hyperfine interactions in the microwave spectrum of aluminium isocyanide},
	journal = {Chemical Physics Letters},
	volume = {278},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YF643Times Cited: 23Cited Reference Count: 34},
	month = {Oct},
	pages = {9-15},
	type = {Article},
	abstract = {The pure rotational spectrum of AINC has been measured between 11.9 and 24.0 GHz using a pulsed jet Fourier transform microwave spectrometer. The molecule was produced using a laser ablation source, in which the ablated Al metal reacted with cyanogen present in the Ar backing gas of the jet. Hyperfine structure due to both the Al-27 and N-14 nuclei has been observed. Nuclear quadrupole coupling constants and nuclear spin-rotation constants have been determined for both nuclei along with an Al-N nuclear spin-spin coupling constant. The electronic structure of AINC has been investigated by estimating the degree of sp-hybridisation of the Al and N bonding orbitals. Comparisons have been made to similar linear metal isocyanide and aluminium halide species. (C) 1997 Elsevier Science B.V.},
	keywords = {ABINITIO, ALCL, interactions, IRC+10216, MG-BEARING MOLECULE, MILLIMETER, PREDICTION, ROTATIONAL SPECTRUM, SPECTROMETER, spectroscopic constants, SPIN},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1997YF64300002},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {7042,
	title = {HOT MUONIUM AND MUON SPUR PROCESSES IN NITROGEN AND ETHANE},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {2},
	year = {1991},
	note = {ISI Document Delivery No.: EU592Times Cited: 15Cited Reference Count: 100},
	month = {Jan},
	pages = {1046-1059},
	type = {Article},
	abstract = {Muon polarizations are reported for nitrogen and ethane over a wide pressure range from below 1 to 200 atm for N2 and up to 245 atm for C2H6. The N2 measurements were made at ambient temperature, while those for C2H6 were made at temperatures both above and below the critical temperature (305.3 K). This is the first mu-SR study of muonium and diamagnetic muon formation to cover the entire range from a low pressure gas to densities typical of liquids. The data are discussed in terms of hot atom and spur models. In the lowest pressure range, below 1.5 atm for N2 and about 10 atm for C2H6, the muonium polarization increases with pressure. This is well understood in terms of epithermal charge exchange. In N2 there is a small diamagnetic fraction, which is ascribed to the N2Mu+ molecular ion. This fraction approaches zero as the pressure is increased to 200 atm, with a corresponding increase in the muonium fraction, consistent with charge neutralization of the molecular ion by electrons from the radiolysis track. In C2H6, there is a decrease in the muonium fraction and a concomitant increase of the diamagnetic fraction with density, the changes occurring in two stages. The initial change is explained by stabilization of the vibrationally excited substitution products of hot muonium reactions. The second one is explained by proton transfer from the molecular ion adduct, C2H6Mu+ + C2H6 {\textendash}> C2H5Mu + C2H7+, trapping the muon in a diamagnetic product. Both N2 and C2H6 have a missing fraction of polarization above 10 atm, most likely due to spin exchange of Mu with paramagnetic species created in the muon track. In N2, the missing fraction is recovered at pressures beyond about 150 atm, which is explained by scavenging of electrons by positive ions. In C2H6 the missing fraction is roughly constant for densities beyond 5 mol l-1 (almost-equal-to 50 atm), and about twice the maximum found for N2. Both facts are consistent with the existence of ethyl radicals and hydrogen atoms in C2H6, which are longer lived than the spur electrons.},
	keywords = {ATOM CHEMISTRY, CHARGE-EXCHANGE, COLLISIONS, COMPETING PROCESSES, DEPOLARIZATION, HYDRATED ELECTRONS, LIQUIDS, MOLECULAR-HYDROGEN, NONPOLAR, QUANTIZED RRK THEORY, RECOIL TRITIUM REACTIONS, SPIN, UNIMOLECULAR REACTION-RATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991EU59200025},
	author = {Kempton, J. R. and Senba, M. and Arseneau, D. J. and Gonzalez, A. C. and Garner, D. M. and Pan, J. J. and Fleming, Donald G. and Percival, P. W. and Brodovitch, J. C. and Leung, S. K.}
}
