Rotational excitation and de-excitation of PN molecules by He atoms

Details Rotational excitation and de-excitation of PN molecules by He atoms Rotational excitation and de-excitation of PN molecules by He atoms

Jun 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007a%26a...468.1123t&link_type=abstract

Astronomy and Astrophysics, Volume 468, Issue 3, June IV 2007, pp.1123-1127

Astronomy and Astrophysics

Astrophysics

4

Ism: Molecules, Molecular Data, Molecular Processes

Scientific paper

Context: Observations of molecular emission at millimeter and infrared wavelengths, supplemented by careful and detailed modeling, are powerful tools for investigating the physical and chemical conditions of astrophysical objects. Modeling of molecular emission requires the calculation of rates for excitation by collisions with the most abundant species. Aims: The present paper focuses on the calculation of rate coefficients for rotational excitation of the PN molecule in its ground vibrational state in collision with He, based on a new two-dimensional potential energy surface from highly correlated ab initio calculations. Methods: Calculations of pure rotational (de)excitation of PN by He were performed for the first rotational levels using the essentially exact close-coupling method for the lower levels and the coupled-states approximation for higher levels. Results: Cross sections for transitions among the 31 first rotational levels of PN were calculated for kinetic energies up to 2500 cm-1. These cross sections were used to determine collisional rate constants for temperatures ranging from 5 K to 300 K. A propensity for even Δ j transitions is observed, which reflects the nearly symmetric character of the PN-He potential energy surface.

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