@article {1196,
	title = {Transport and relaxation properties of isotopomeric hydrogen-helium binary mixtures. I. H-2-He mixtures},
	journal = {Molecular Physics},
	volume = {103},
	number = {1},
	year = {2005},
	note = {ISI Document Delivery No.: 886WNTimes Cited: 5Cited Reference Count: 75},
	month = {Jan},
	pages = {17-36},
	type = {Article},
	abstract = {An extensive comparison has been carried out between calculated and measured bulk properties of H-2-helium mixtures. Detailed comparisons are presented for the interaction second virial coefficient, binary diffusion, mixture shear viscosity and thermal conductivity, rotational relaxation, thermal diffusion field-effects, collision broadening of the depolarized Rayleigh light scattering spectrum, and flow birefringence. Scattering calculations have been carried out for the ab initio potential energy surfaces obtained by Tao (1994, J. chem. Phys., 100, 4947) and Schaefer and Kohler (1985, Physica A, 129, 469). The values for the various bulk gas properties calculated from these two potential surfaces are generally found to lie within or near the experimental uncertainties.},
	keywords = {2ND VIRIAL-COEFFICIENTS, AB-INITIO CALCULATION, CROSS-SECTIONS, FACTOR, GAS-MIXTURES, HE-H2 INTERACTION, HIGHER APPROXIMATIONS, NOBLE, PAIR CORRELATION-FUNCTIONS, POTENTIAL-ENERGY SURFACE, ROTATIONAL RELAXATION, THERMAL-DIFFUSION},
	isbn = {0026-8976},
	url = {<Go to ISI>://000226263800004},
	author = {McCourt, F. R. W. and Weir, D. and Clark, G. B. and Thachuk, M.}
}
@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 {410,
	title = {The electronic spectrum of NiCN in the visible region},
	journal = {Journal of Molecular Spectroscopy},
	volume = {215},
	number = {1},
	year = {2002},
	note = {ISI Document Delivery No.: 601LETimes Cited: 18Cited Reference Count: 74},
	month = {Sep},
	pages = {106-127},
	type = {Article},
	abstract = {The electronic spectrum of NiCN in the 500-630 nm region has been observed by laser-induced fluorescence, following the reaction of laser-ablated nickel atoms with cyanogen under free jet expansion conditions. Seven electronic states hake been identified. Three of these, (X) over tilde (1) (2)Delta(5/2), (X) over tilde (2) (2)Delta(3/2), and (W) over tilde (2)(1)Pi(3/2), are derived from the electron configuration Ni+ (3d(8) 4s) CN, and the other four, (A) over tilde (2) Delta(5/2), (B) over tilde (2)Pi(3/2), (C) over tilde (2)Phi(7/2) and (D) over tilde (2)Phi(5/2), are derived from the configuration Ni+ (3d(8) 4s) CN. Rotational analysis of bands of (NiCN)-N-14 and (NiCN)-N-15 at high resolution has given the bond lengths in the (X) over tilde (2)(1)Delta(5/2) ground state as r(0) (Ni-C) = 1.8292 +/- 0.0028 Angstrom; r(0) (C-N) = 1.1591 +/- 0.0029 Angstrom. The orbital angular momentum splits the bending fundamental of the (X) over tilde (2)(1)Delta(5/2) state into two vibronic components, which lie at 243.640 cm(-1) ((2)Pi(3/2)) and 244.964 cm(-1) ((2)Phi(7/2)). Exceptionally strong Fermi resonance occurs in the ground state between the Ni-C stretching vibration, nu(3), and the overtone of the bending vibration. Sixty vibrational levels of the ground state with /l/ = 0 and l have been assigned, They could tie fitted by least squares to a simple matrix representation of the Fermi resonance that ignores the orbital angular momentum the interaction matrix element, as a fraction of the bending frequency, turns out to be larger than that in the "prototype" molecule, CO2. The two low-lying excited electronic states, (X) over tilde (2)Delta(3/2) at 830 cm(-1) and (W) over tilde (2)(1)Pi(3/2) at 2238 cm(-1), have very similar properties to the ground state. The energies of the excited states in the visible region bear a remarkable resemblance to those found in NiH (S, A. Kadavathu et al., 1991, J. Mol. Spectrosc. 147, 448-470). Again, the effects of Fermi resonance in them are large but those of vibronic coupling are surprisingly small. The most significant vibronic coupling occurs between the (A) over tilde (2)Delta(5/2) and (B) over tilde (2)Pi(3/2) states, which are separated by 79 cm(-1), an interval which is less than half the frequency of the bending vibration that couples them large numbers of vibronically induced bands appear in the excitation and dispersed emission spectra, but the splitting between (tie vibronic components of the bending fundamental of the (A) over tilde (2)Delta(5/2) state is only 6.988 cm(-1). Rotational perturbations are widespread in the (A) over tilde (2)Delta(5/2) state, particularly in the levels of the nu(3) (Ni-C stretching) progression, Vibrational assignments have been made on the basis of the Ni-58-Ni-60 isotope shifts at high resolution and the Franck-Condon patterns in dispersed emission spectra, Various weak unassigned bands, both in the excitation and the dispersed emission spectra, give evidence for the existence of at least three more excited electronic states which it has not been possible to characterize in detail. (C) 2002 Elsevier Science (USA)},
	keywords = {ANION PHOTOELECTRON-SPECTROSCOPY, EXCITED-STATES, FOURIER-TRANSFORM SPECTROSCOPY, LASER-INDUCED FLUORESCENCE, LITHIUM ISOCYANIDE, LOW-LYING STATES, MG-BEARING, MICROWAVE, MOLECULE, POTENTIAL-ENERGY SURFACE, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://000178446800011},
	author = {Kingston, C. T. and Merer, A. J. and Varberg, T. D.}
}
@article {4925,
	title = {Hot atom reaction yields in Mu(*)+H-2 and T-*+H-2 from quasiclassical trajectory cross sections on the Liu-Siegbahn-Truhlar-Horowitz surface},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {21},
	year = {2000},
	note = {ISI Document Delivery No.: 315YCTimes Cited: 7Cited Reference Count: 128},
	month = {Jun},
	pages = {9390-9403},
	type = {Review},
	abstract = {In order to provide an assessment of the "global" accuracy of the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential surface for H-3, hot atom reaction yields, which are determined from collision processes over an energy range much wider than that of single-collision experiments, have been calculated for the Mu*+H-2 and T*+H-2 systems. The isotopic comparison of muonium (Mu=mu(+)e(-)), an ultralight isotope of hydrogen (m(Mu)/m(H)approximate to 1/9), with the heaviest H-atom isotope, tritium, is a novel approach in testing the global accuracy of the H-3 surface. These reaction yields have been calculated using a formalism developed for (mu(+)) charge exchange, with input cross sections for elastic, inelastic (rovibrational excitation) and reactive collisions determined from quasi classical trajectories on the LSTH surface, in the center-of-mass energy range 0.5-11 eV. The rate of energy loss of the hot atom (Mu* or T*) due to elastic and inelastic collisions with the moderator (H-2) drastically affects the hot atom reaction yield. In particular, the forwardness of the angular differential cross section for the elastic process plays a crucial role in determining the stopping power for hot atoms. Good agreement is obtained in the absolute yields for both Mu(*)+H-2 and T-*+H-2, for the first time from microscopic cross sections, demonstrating that the LSTH surface remains surprisingly accurate over a wide range of energy and isotopic mass. (C) 2000 American Institute of Physics. [S0021- 9606(00)01920-6].},
	keywords = {CHARGE-EXCHANGE, COLLISIONS, GAS-PHASE, H+D-2->HD+D REACTION, Kinetic isotope, POTENTIAL-ENERGY SURFACE, QUANTUM-STATE DISTRIBUTIONS, RATE CONSTANTS, SHOCK TUBE TECHNIQUE, TEMPERATURE-RANGE, ZERO-POINT ENERGIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000087139700023},
	author = {Senba, M. and Fleming, Donald G. and Arseneau, D. J. and Mayne, H. R.}
}
@article {4565,
	title = {Kinetic isotope effect in the gas-phase reaction of muonium with molecular oxygen},
	journal = {Journal of Physical Chemistry A},
	volume = {103},
	number = {13},
	year = {1999},
	note = {ISI Document Delivery No.: 184KQTimes Cited: 13Cited Reference Count: 101},
	month = {Apr},
	pages = {2076-2087},
	type = {Review},
	abstract = {The rate constant of the gas-phase addition reaction of the light hydrogen isotope muonium to molecular oxygen, Mn + O-2 {\textendash}> MuO(2), was measured over a range of temperatures from 115 to 463 K at a pressure of 2 bar and from 16 to 301 bar at room temperature, using N-2 as the moderator gas. The reaction remains in the termolecular regime over the entire pressure range. At room temperature, the average low-pressure limiting rate constant is k(ch)(0)(Mu) = (8.0 +/- 2.1) x 10(-33) cm(6) s(-1), a factor of almost 7 below the corresponding rate constant for the H + O-2 addition reaction, k(ch)(0)(H). In contrast to k(ch)(0)(H), which exhibits a clear negative temperature dependence, k(ch)(0)(MU) is essentially temperature independent. At room temperature, the kinetic isotope effect (KIE) is strongly pressure (density) dependent and is reversed at pressures near 300 bar. The kinetics are analyzed based on the statistical adiabatic channel model of Tree using a Morse potential, which works well in reproducing the overall KIE. The major factors governing the isotope effect are differences in the moment of inertia and density of vibrational states of the addition complex.},
	keywords = {ABSOLUTE RATE, CHARACTERIZATION, COLLISION RATE CONSTANTS, CONSTANTS, ELECTRON-SPIN-EXCHANGE, LOW-PRESSURES, POTENTIAL-ENERGY SURFACE, RATE COEFFICIENTS, THEORETICAL, THERMAL UNIMOLECULAR REACTIONS, TRAJECTORY CALCULATIONS, TRANSITION-STATE THEORY},
	isbn = {1089-5639},
	url = {<Go to ISI>://000079611700020},
	author = {Himmer, U. and Dilger, H. and Roduner, E. and Pan, J. J. and Arseneau, D. J. and Fleming, Donald G. and Senba, M.}
}
@article {4295,
	title = {Microwave spectra of the Ne-N-2 van der Waals complex: Experiment and theory},
	journal = {Journal of Chemical Physics},
	volume = {109},
	number = {13},
	year = {1998},
	note = {ISI Document Delivery No.: 123YFTimes Cited: 15Cited Reference Count: 29},
	month = {Oct},
	pages = {5420-5432},
	type = {Article},
	abstract = {High-resolution microwave spectra of the ground state Ne-20-N-14(2), Ne-20-N-15(2), Ne-22-N-14(2), and Ne-22-N-15(2) Van der Waals complexes, involving rotational levels up to J=4, are reported. Interpretation and assignment of the observed transitions were made by combining results of measurements and theoretical predictions of the MW line positions in terms of available empirical potential energy surfaces and of a new high-level ab initio potential energy surface. The deviations of the calculated MW spectra from those observed experimentally are more uniform for the ab initio potential surface than they are for the empirical potential surfaces, allowing for reduction of the deviations to within 0.07\% for all isotopomers by a single-parameter scaling of the nb initio potential energy surface. The scaled Ne-N-2 interaction potential was used to predict the MW line positions for the transitions J{\textquoteright}-J "=3-2, 4-3 for all species. A simple procedure is proposed to improve the ab initio results for atom-diatom systems on the basis of atom-atom interaction components. (C) 1998 American Institute of Physics. [S0021-9606(98)01437-8].},
	keywords = {AXES, BASIS-SETS, COEFFICIENTS, CONSTANTS, MOLECULES, N2-AR, POTENTIAL-ENERGY SURFACE, SPECTROMETER, WAVE-FUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000076152700030},
	author = {Jager, W. and Xu, Y. and Armstrong, G. and Gerry, M. C. L. and Naumkin, F. Y. and Wang, F. and McCourt, F. R. W.}
}
@article {4149,
	title = {Pure rotational spectra of the van der Waals Complexes Ne-CO, Kr-CO and Xe-CO},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {18},
	year = {1997},
	note = {ISI Document Delivery No.: WX289Times Cited: 34Cited Reference Count: 56},
	month = {May},
	pages = {7519-7530},
	type = {Article},
	abstract = {The pure rotational spectra of the van der Waals dimers of Ne, Kr, and Xe with CO have been measured using a pulsed jet, cavity microwave Fourier transform spectrometer. All transitions measured were a-type R-branches, obeying selection rules Delta J=+1, Delta K-a=0, and Delta K-c=+1. Spectra with K-a=0 were measured for 7 isotopomers of Ne-CO, 13 of Kr-CO, and 17 of Xe-CO. Transitions with K-a=1 were measured for Ne-20-(CO)-C-12-O-16 and Kr-84-(CO)-C-12-O-16. Rotational constants and centrifugal distortion constants have been determined for all species, as well as the O-17 quadrupole coupling constants chi(aa) for Kr-84-(CO)-C-13-O-17 and Ne-20-(CO)-C-13-O-17. Effective structural parameters have been calculated from the rotational constants. Results derived from the O-17 quadrupole coupling constants and centrifugal distortion constants indicate that Ne-CO is considerably more flexible than Ar-CO, Kr-CO, or Xe-CO. Failure to observe hyperfine structure due to the Ne-21, Kr-83, and Xe-131 nuclei is discussed in terms of the weak rare gas-CO bonding. Comparisons have been made to the isoelectronic rare gas-N-2 van der Waals complexes. (C) 1997 American Institute of Physics.},
	keywords = {ABSORPTION-SPECTROSCOPY, AR-CO, CARBON-MONOXIDE, INFRARED-SPECTRUM, INTERMOLECULAR FORCES, MICROWAVE-SPECTRUM, MOLECULAR-BEAM, POTENTIAL-ENERGY SURFACE, PULSED, VANDERWAALS COMPLEX, WEAKLY-BOUND COMPLEXES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WX28900006},
	author = {Walker, K. A. and Ogata, T. and Jager, W. and Gerry, M. C. L. and Ozier, I.}
}
@article {3833,
	title = {Linewidths and shifts of very low temperature CO in He: A challenge for theory or experiment?},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {10},
	year = {1996},
	note = {ISI Document Delivery No.: VF657Times Cited: 35Cited Reference Count: 42},
	month = {Sep},
	pages = {4005-4014},
	type = {Article},
	abstract = {The pressure broadening and shifting coefficients for pure rotational transitions of CO in a He bath gas at very low temperatures are calculated from the best available potential energy surfaces, and compared with very recent measurements by M. M. Beaky, T. M. Goyette, and F. C. De Lucia [J. Chem. Phys. 105, 3994 (1996)]. The results obtained for two recent empirical potentials determined from fits to Van der Waals spectra, and for a recent high quality purely ab initio surface, are consistent with one another. The best of the spectroscopic potentials also yields good agreement with high temperature virial coefficients and transport properties. Predictions from all three of these potentials agree with linebroadening and shifting measurements at temperatures above similar to 20 K, but are in substantial disagreement with the measurements at temperatures below 4 K. At present, the source of this discrepancy is not known. (C) 1996 American Institute of Physics.},
	keywords = {CARBON-MONOXIDE, FORCES, INFRARED-SPECTRUM, INTERMOLECULAR, MOLECULES, POTENTIAL-ENERGY SURFACE, PRESSURE-BROADENING PARAMETERS, ROTATIONAL-EXCITATION, SCATTERING, SPECTROSCOPY, TRIATOMIC-MOLECULES, VANDERWAALS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VF65700013},
	author = {Thachuk, M. and Chuaqui, C. E. and LeRoy, R. J.}
}
@article {3812,
	title = {Vibrational nonequilibrium in a supersonic expansion with reaction: Application to O-2-O},
	journal = {Journal of Chemical Physics},
	volume = {104},
	number = {10},
	year = {1996},
	note = {ISI Document Delivery No.: TX780Times Cited: 27Cited Reference Count: 127},
	month = {Mar},
	pages = {3579-3597},
	type = {Review},
	abstract = {The hypersonic expansion of O-2 through a nozzle is considered. The steady nonequilibrium vibrational distribution function of O-2, and the nonequilibrium forward reaction rate coefficient for the dissociation of O-2 are calculated theoretically. In the first instance, the vibrational relaxation of O-2 in the absence of reaction is examined in the temperature range 500-2500 K. The master equation for the vibrational populations, coupled to the steady one-dimensional conservation equations is solved numerically. The vibrational population obtained in this way, is compared to the distribution calculated using either a Treanor model or a Boltzmann distribution characterized by a vibrational temperature. The transition probabilities between O-2 vibrational levels employed take into account the vibrational anharmonicity, and the anisotropic intermolecular potential. For the temperature range 2500-5000 K, the vibrational relaxation including dissociation and recombination is studied. The reactive probabilities that are required for this calculation were obtained from the model of Kiefer and Hajduk [Chem. Phys. 38, 329 (1979)]. (C) 1996 American Institute of Physics.},
	keywords = {CHEMICAL-KINETICS, CROSS-SECTIONS, DIATOMIC, DISSOCIATION, HF-HF COLLISIONS, OSCILLATOR, POTENTIAL-ENERGY SURFACE, RATE CONSTANTS, SELF-RELAXATION, STATE, TEMPERATURE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996TX78000021},
	author = {Shizgal, B. D. and Lordet, F.}
}
@article {7248,
	title = {MUONIUM REACTION-KINETICS WITH THE HYDROGEN HALIDE GASES},
	journal = {Journal of Chemical Physics},
	volume = {97},
	number = {9},
	year = {1992},
	note = {ISI Document Delivery No.: JX295Times Cited: 14Cited Reference Count: 80},
	month = {Nov},
	pages = {6309-6321},
	type = {Article},
	abstract = {The reaction rates of the muonium (Mu) atom with HBr and HI in approximately 1 atm N2 moderator have been measured over the temperature range 160-490 K using the muSR technique. While both abstraction and exchange reactions are possible, only the abstraction reaction should be observable, being moderately exothermic. Comparisons with the corresponding H(D) reactions reveal small kinetic isotope effects in both reactions, which do not vary strongly with temperature (k(Mu)/k(H) almost-equal-to 3.5 near 300 K), consistent with the (classical) ratio of mean velocities. Surprisingly, quantum tunneling, normally facile for similarly exothermic reactions of the ultralight Mu atom (m(Mu)/M(H) almost-equal-to 1/9), appears to be of little importance here. This despite the fact that the (temperature-independent) experimental activation energies are much less than the expected vibrationally adiabatic barrier heights (estimated to be almost-equal-to 1. 5 kcal mol-1) and, particularly in the case of Mu + HI, much less than the corresponding H-atom activation energy: 0. 13 +/- 0.03 vs 0.70 +/- 0. 3 kcal mol-1. In the case of reactions with HBr, the experimental Mu- and H-atom activation energies are much more similar: 0. 51 +/- 0.03 and 0.74 +/- 0. 12 kcal mol-1, respectively, over comparable temperature ranges. These data pose a conundrum in which several compensating effects related to the much lighter Mu-atom mass seem to be involved. Theoretical calculations are urgently required. In our view the topography of the potential-energy surface(s) for H-2X is poorly known, particularly in the region of the barrier. It may be that the abstraction barriers for both Mu + HI and Mu + HBr are considerably later and even smaller than current calculations indicate, resulting in a cancellation of the effects of zero-point-energy shifts and quantum tunneling at the transition state. Differences in skewing angles between Mu and H + HX could favor a shorter tunneling path for the H-atom reaction, possibly compensating for its heavier mass. Steric or rebound effects from "bottlenecks" on the (mass-weighted) potential surfaces for Mu reactivity may also play some role. An upper limit for the 300 K reaction rate of Mu + HCI is given as well. In contrast to both HBr and HI, this reaction is quite endothermic and hence exhibits an inverse kinetic isotope effect (k(Mu) much less than k(H)).},
	keywords = {ABSTRACTION REACTIONS, CALCULATIONS, CHEMICAL-REACTIONS, EV COLLISION ENERGY, EXCHANGE-REACTIONS, H+HX COLLISIONS, ISOTOPIC, POTENTIAL-ENERGY SURFACE, QUANTUM-MECHANICAL, RATE CONSTANTS, TRANSITION-STATE THEORY, VARIANTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1992JX29500038},
	author = {Gonzalez, A. C. and Tempelmann, A. and Arseneau, D. J. and Fleming, Donald G. and Senba, M. and Kempton, J. R. and Pan, J. J.}
}
