Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3517313
Keywords
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Funding
- National Natural Science Foundation of China [10874001]
- Chinese Ministry of Education [208057]
- Natural Science Foundation of Anhui Educational Committee [2006kj072A]
- Natural Science Foundation of Anhui province [070416236]
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A new high quality three-dimensional potential energy surface for the Ne-CO van der Waals complex is developed using the CCSD(T) method and avqz/avqz+33221 basis set. The ab initio calculation is performed in a total of 1365 configurations with supermolecule method. There is a single global minimum located in a nearly T-shaped geometry. The global minimum energy is -49.4090 cm(-1) at R-e = 6.40a(0) and theta(e) = 82.5 degrees for V-00. Using the three-dimensional potential energy surface, we have calculated bound rovibrational energy levels up to J = 10 including the Coriolis coupling terms. Compared with the experimental transition frequencies, the theoretical results are in good agreement with the experimental results. (C) 2011 American Institute of Physics. [doi:10.1063/1.3517313]
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