Calculations of fine-structure resolved collisional rate coefficients for the NH(X3Σ-)-He system.
We present fine-structure-resolved collisional rate coefficients for the NH(X(3)Σ(-))-He van der Waals complex. The calculations are based on the state-of-the-art potential energy surface [Cybulski et al., J. Chem. Phys. 122, 094307 (2005)]. Close-coupling calculations of the collisional excitation cross sections of the fine-structure levels of NH by He are calculated for total energies up to 3500 cm(-1), which yield, after thermal average, rate coefficients up to 350 K. The fine-structure splitting of rotational levels is taken into account rigorously. The propensity rules between fine-structure levels are reported, and it is found that F-conserving cross sections are much larger than F-changing cross sections, as expected from theoretical considerations. The calculated rate coefficients are compared with available experimental measurements at room temperature and a fairly good agreement is found between experimental and theoretical data. The agreement confirms the relatively good quality of the scattering calculations and also the accuracy of the potential energy surface used in this work. The new set of thermal rate coefficients for this system may be used for improvements in astrophysical and atmospherical modeling.
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
Robert
R
Toboła
Fabien
F
Dumouchel
Jacek
J
Kłos
François
F
Lique
D006371:Helium / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics
D006371:Helium; D006859:Hydrogen; D009584:Nitrogen