Theoretical calculations of rotationally inelastic collisions of He with NaK(A {sup 1}Σ{sup +}): Transfer of population, orientation, and alignment
We have performed extensive calculations to investigate thermal energy, rotationally inelastic collisions of NaK (A{sup 1}Σ{sup +}) with He. We determined a potential energy surface using a multireference configuration interaction wave function as implemented by the GAMESS electronic structure code, and we have performed coupled channel scattering calculations using the Arthurs and Dalgarno formalism. We also calculate the Grawert coefficients B{sub λ}(j, j′) for each j → j′ transition. These coefficients are used to determine the probability that orientation and alignment are preserved in collisions taking place in a cell environment. The calculations include all rotational levels with j or j′ between 0 and 50, and total (translational and rotational) energies in the range 0.0002–0.0025 a.u. (∼44–550 cm{sup −1}). The calculated cross sections for transitions with even values of Δj tend to be larger than those for transitions with odd Δj, in agreement with the recent experiments of Wolfe et al. (J. Chem. Phys. 134, 174301 (2011)). The calculations of the energy dependence of the cross sections and the calculations of the fraction of orientation and alignment preserved in collisions also exhibit distinctly different behaviors for odd and even values of Δj. The calculations also indicate that the average fraction ofmore »
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 Department of Physics, Lehigh University, 16 Memorial Dr. East, Bethlehem, Pennsylvania 18015 (United States)
 Laboratoire Univers et Particules de Montpellier, UMR 5299, Université Montpellier, Place Eugène Bataillon, 34095 Montpellier (France)
 Publication Date:
 OSTI Identifier:
 22415965
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANGULAR MOMENTUM; ATOMMOLECULE COLLISIONS; CONFIGURATION INTERACTION; COUPLED CHANNEL THEORY; CROSS SECTIONS; ELECTRONIC STRUCTURE; ENERGY DEPENDENCE; HELIUM; POTASSIUM ALLOYS; POTENTIAL ENERGY; PROBABILITY; SCATTERING; SEMICLASSICAL APPROXIMATION; SODIUM ALLOYS; SUDDEN APPROXIMATION; SURFACES; VECTORS; WAVE FUNCTIONS