@article {1076,
	title = {Ground and first-excited global potential energy surfaces of the H2O+-He complex: Predictions of ion mobilities},
	journal = {International Journal of Quantum Chemistry},
	volume = {101},
	number = {1},
	year = {2005},
	note = {ISI Document Delivery No.: 872KKTimes Cited: 2Cited Reference Count: 29},
	month = {Jan},
	pages = {1-7},
	type = {Article},
	abstract = {Ion mobilities of H2O+ drifting in helium are calculated and compared with experiment. These calculations employ global potential energy surfaces of the H2O+-He complex, which in the present case were calculated ab initio at the unrestricted MP2 level of theory using a basis set of aug-cc-pVTZ quality, and treating the ion as a rigid body. Details are presented of the general characteristics of both the ground and first-excited electronic states of the complex. Although only the ground-state surface was used for the mobility calculations, the ab initio determination of the ground state necessitated the inclusion of the first-excited state owing to the presence of a crossing between the two. This crossing is also described. Mobilities calculated from the global surfaces are in good agreement with experiment. (C) 2004 Wiley Periodicals, Inc.},
	keywords = {AB-INITIO, COLLISIONAL ALIGNMENT, first-excited state, global energy, H2O+-He complex, HELIUM, INDUCED ROTATIONAL ALIGNMENT, ion mobility, MICROSOLVATION, MOLECULAR-DYNAMICS, MP2, SPECTRA, SUPERSONIC EXPANSIONS, SURFACE, VELOCITY, WATER CATION},
	isbn = {0020-7608},
	url = {<Go to ISI>://000225205900001},
	author = {Chen, X. and Thachuk, M.}
}
@article {1283,
	title = {Nonequilibrium distribution functions for general rigid bodies in axially symmetric environments},
	journal = {Physical Review A},
	volume = {72},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 969IRTimes Cited: 0Cited Reference Count: 20},
	month = {Sep},
	pages = {10},
	type = {Article},
	abstract = {A vector rho is introduced in such a manner that the equilibrium rotational distribution function for a general rigid body has a simple quadratic form both from a body-fixed and space-fixed frame of reference. It is shown that when considering nonequilibrium distribution functions, representations employing the components of rho generalize more easily than those employing the components of the angular momentum or angular velocity, and lead to forms with greater accuracy. The behavior of rho and its relation to the angular momentum of the system is explored in some detail. Comparisons are made with distribution functions generated from molecular dynamics simulations of H2O+ drifting in a helium bath gas under the influence of a uniform electric field.},
	keywords = {ALIGNMENT, COLLISION CROSS-SECTIONS, HELIUM, IONS, MOBILITIES, MOLECULAR-DYNAMICS, POTENTIAL-ENERGY SURFACES, ROTATIONAL, SCATTERING, SUPERSONIC EXPANSIONS, VELOCITY},
	isbn = {1050-2947},
	url = {<Go to ISI>://000232228300102},
	author = {Thachuk, M.}
}
@article {3813,
	title = {Nonequilibrium effects in reactive systems; The effect of reaction products and the validity of the Chapman-Enskog method},
	journal = {Physica a-Statistical Mechanics and Its Applications},
	volume = {223},
	number = {1-2},
	year = {1996},
	note = {ISI Document Delivery No.: TQ402Times Cited: 30Cited Reference Count: 62},
	month = {Jan},
	pages = {50-86},
	type = {Article},
	abstract = {The rates of gas phase reactions can be calculated from the averages of the appropriate reactive cross sections with the velocity distribution functions of the reacting species. The reactive process, especially for reactions with activation energy, removes translationally energetic species and the velocity distribution functions depart from Maxwellian. The rate coefficients can differ from the equilibrium rate calculated with the Maxwell-Boltzmann distribution. The extent of the departure of the distribution function from Maxwellian can be estimated from solutions of the Boltzmann equation with appropriate choices for the elastic and reactive collision cross sections. If there is a good separation in the elastic and reactive collision time scales, a steady solution of the Boltzmann equation can be obtained with a procedure analogous to the Chapman-Enskog method for transport coefficients. In the present paper, the nonequilibrium effects for model reactive systems of the type A + A reversible arrow B + B, with and without the reverse reaction, and the reaction A + C {\textendash}> products are examined with both a Chapman-Enskog method along with an explicitly time-dependent solution for the irreversible reaction A + A {\textendash}> B + B. The main objectives are to study the effect of the inclusion of the products with and without a reverse reaction as well as the range of validity of the Chapman-Enskog method.},
	keywords = {ANOMALOUS TRANSPORT, DISTRIBUTIONS, EQUILIBRIUM, HEAT-FLUX, hydrodynamics, KINETIC-THEORY, LASER-INDUCED FLUORESCENCE, PERTURBATION, PLASMA, STRONGLY INHOMOGENEOUS SYSTEMS, VELOCITY},
	isbn = {0378-4371},
	url = {<Go to ISI>://A1996TQ40200005},
	author = {Shizgal, B. D. and Napier, D. G.}
}
