@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 = {://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 = {://000232228300102},
author = {Thachuk, M.}
}
@article {5007,
title = {Analysis of physical observables and approximate distribution functions for drifting linear ions},
journal = {Physical Review A},
volume = {64},
number = {6},
year = {2001},
note = {ISI Document Delivery No.: 500CKTimes Cited: 3Cited Reference Count: 22},
month = {Dec},
pages = {13},
type = {Article},
abstract = {The accuracy of two recently proposed approximate distribution functions for drifting linear ions [R. Baranowski and M. Thachuk, Phys. Rev. A 63, 032503 (2001) is tested at a number of levels of microscopic detail. Through formal mathematical manipulations. low-order expressions are derived for a number of physical observables, including the angular momentum dependence of the drift velocity, and parallel and perpendicular translational temperatures. as well as the dependence of the quadrupolar alignment parameter on the parallel and perpendicular velocity components. Finally, comparisons are made between the approximate forms and basis set expansions of the distribution function utilized in formal solutions of the Boltzmann equation, with the goal of suggesting general features of these basis sets that might help improve convergence.},
keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SYSTEMS, TRANSPORT-COEFFICIENTS, VELOCITY DISTRIBUTIONS},
isbn = {1050-2947},
url = {://000172608200050},
author = {Baranowski, R. and Thachuk, M.}
}
@article {5008,
title = {Simple analytic form for the velocity-angular-momentum distribution function of drifting linear ions},
journal = {Physical Review A},
volume = {63},
number = {3},
year = {2001},
note = {ISI Document Delivery No.: 408HPTimes Cited: 6Cited Reference Count: 21},
month = {Mar},
pages = {12},
type = {Article},
abstract = {A simple analytic form is presented for the full velocity-angular-momentum distribution function for gasphase linear ions drifting in an atomic bath gas under a constant external electric field. Predictions of temperatures, drift velocities, and alignment parameters from this form are compared in detail against molecular-dynamics calculations for NO+ drifting in helium. The form is accurate, compact, and based upon a physically motivated expansion. In essence, simple Maxwellian-like functions are generalized by allowing appropriate temperatures to become functions of velocity and rotational ang;lar momentum. Over a wide range of reduced field strengths, including the equilibrium state, this form is able to account accurately for many properties at a microscopic level with only a few adjustable parameters.},
keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SWARM, TRANSPORT-COEFFICIENTS},
isbn = {1050-2947},
url = {://000167321000041},
author = {Baranowski, R. and Thachuk, M.}
}