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Title: The HCO{sup +}–H{sub 2} van der Waals interaction: Potential energy and scattering

We compute the rigid-body, four-dimensional interaction potential between HCO{sup +} and H{sub 2}. The ab initio energies are obtained at the coupled-cluster single double triple level of theory, corrected for Basis Set Superposition Errors. The ab initio points are fit onto the spherical basis relevant for quantum scattering. We present elastic and rotationally inelastic coupled channels scattering between low lying rotational levels of HCO{sup +} and para-/ortho-H{sub 2}. Results are compared with similar earlier computations with He or isotropic para-H{sub 2} as the projectile. Computations agree with earlier pressure broadening measurements.
Authors:
 [1] ;  [2] ;  [1]
  1. Université Grenoble Alpes, IPAG, F-38000 Grenoble, France and CNRS, IPAG, F-38000 Grenoble (France)
  2. (Spain)
Publication Date:
OSTI Identifier:
22415347
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CALCULATION METHODS; COUPLED CHANNEL THEORY; FOUR-DIMENSIONAL CALCULATIONS; HYDROGEN; INTERACTIONS; POTENTIAL ENERGY; SCATTERING; VAN DER WAALS FORCES