A new ab initio potential energy surface for the NH-He complex

The Journal of Chemical Physics
R RamachandranFrançois Lique

Abstract

We present a new three-dimensional potential energy surface (PES) for the NH(X3Σ-)-He van der Waals system, which explicitly takes into account the NH vibrational motion. The NH-He PES was obtained using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations. The augmented correlation-consistent aug-cc-pVXZ (X = Q, 5, 6) basis sets were employed, and the energies obtained were then extrapolated to the complete basis set limit. Using this new PES, we have studied the spectroscopy of the NH-He complex and we have determined a new rotational constant that agrees well with the available experimental data. Collisional excitation of NH(X3Σ-) by He was also studied at the close-coupling level. Calculations of the collisional excitation cross sections of the fine-structure levels of NH by He were performed for energies up to 3500 cm-1, which yield, after thermal average, rate coefficients up to 350 K. The calculated rate coefficients are compared with available experimental measurements at room temperature, and a reasonably good agreement is found between experimental and theoretical data.

References

Oct 16, 2004·The Journal of Chemical Physics·Galina KerenskayaAd van der Avoird
Oct 15, 2005·The Journal of Chemical Physics·F LiqueN Feautrier
Aug 7, 2007·Physical Review Letters·Wesley C CampbellJohn M Doyle
Jan 26, 2010·The Journal of Chemical Physics·François LiqueMillard H Alexander
Jan 19, 2011·The Journal of Chemical Physics·Robert TobołaFrançois Lique
Jun 4, 2014·Physical Chemistry Chemical Physics : PCCP·Yulia KaluginaSarantos Marinakis
Jul 3, 2015·The Journal of Chemical Physics·François Lique

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