Collision Cross Sections for O + Ar+ Collisions in the Energy Range 0.03−500 eV

Sycheva, A.; Balint-Kurti, G.G.; Palov, A.P.

Авторы: Sycheva A., Balint-Kurti G.G., Palov A.P.
Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
Том: 120
Номер: 27
Год издания: 2016
Издательство: American Chemical Society
Местоположение издательства: United States
Первая страница: 4655
Последняя страница: 4663
DOI: 10.1021/acs.jpca.5b09151
Аннотация: The interatomic potentials of the a2Π and b2Π states of the OAr+ moleculeare calculated using the relativistic complete-active space Hartree−Fock method followedby a multireference configuration interaction calculation with an aug-cc-pwCVNZ-DKbasis sets where N is 4 and 5. The calculations were followed by an extrapolation to thecomplete basis set limit. An avoided crossing between the two potential energy curves isfound at an internuclear separation of 5.75 bohr (3.04 Å). As the transition probabilitybetween the curves is negligible in the relative collision energy range 0.03−500 eV ofinterest here, collisions on the lower adiabatic a2Π potential may be treated withoutreference to the upper state. For low energies and orbital angular momentum quantumnumbers, the one-dimensional radial Schrödinger equation is solved numerically using aNumerov algorithm method to determine the phase shift. The semiclassical JWKBapproximation was employed for relative energies greater than 5 eV and orbital angularquantum numbers higher than 500. Differential, integral, transport (diffusion), andviscosity cross sections for elastic collisions of oxygen atoms with argon ions are calculatedfor the first time for the range of relative collision energies studied. The calculated cross sections are expected to be of utility inthe fields of nanotechnology and arc welding. The combination of an Ar+(2P) ion and a O(3P) atom gives rise to a total of 12different molecular electronic states that are all coupled by spin−orbit interactions. Potential energy curves for all 12 states arecomputed at the complete active space self-consistent field (CASSCF) level and scattering calculations performed. The resultsare compared with those obtained using just the lowest potential energy curve.
Добавил в систему: Палов Александр Петрович

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Collision Cross Sections for O + Ar+ Collisions in the Energy Range 0.03−500 eVстатья

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