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Title: Rovibrational energy transfer in the He-C{sub 3} collision: Potential energy surface and bound states

We present a four-dimensional potential energy surface (PES) for the collision of C{sub 3} with He. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and mid-bond functions. The global minimum of the potential energy is found to be −26.9 cm{sup −1} and corresponds to an almost T-shaped structure of the van der Waals complex along with a slightly bent configuration of C{sub 3}. This PES is used to determine the rovibrational energy levels of the He-C{sub 3} complex using the rigid monomer approximation (RMA) and the recently developed atom-rigid bender approach at the Close Coupling level (RB-CC). The calculated dissociation energies are −9.56 cm{sup −1} and −9.73 cm{sup −1}, respectively at the RMA and RB-CC levels. This is the first theoretical prediction of the bound levels of the He-C{sub 3} complex with the bending motion.
Authors:
 [1] ;  [2] ; ;  [1]
  1. Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex (France)
  2. (Cuba)
Publication Date:
OSTI Identifier:
22255042
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BOUND STATE; COLLISIONS; COUPLING; DISSOCIATION ENERGY; ENERGY LEVELS; ENERGY TRANSFER; EXCITATION; POTENTIAL ENERGY; SURFACES; VAN DER WAALS FORCES