We report J > 0 CH levels computed by fixing stretch coordinates. They are computed by using a simple product basis, exploiting symmetry, and carefully parallelizing the calculation. The J > 0 CH levels are compared with those obtained from other theoretical methods and with experimental ground state combination differences of Asvany et al. [Science, 347, 1346 (2015)]. If the assignment of Asvany et al. is correct, there are important differences between the levels we compute and those observed. We propose a different assignment of the experimental levels that reduces the maximum error from 34 to 2 cm−1. The new assignment can only be correct if states of both parities exist in the experiment. Although, ro-vibrational levels of CH cannot be associated with individual vibrational states, they do occur in blocks separated by gaps.
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28 May 2016
Research Article|
May 24 2016
Calculated rotation-bending energy levels of CH and a comparison with experiment
Xiao-Gang Wang;
Xiao-Gang Wang
a)
Chemistry Department,
Queen’s University
, Kingston, Ontario K7L 3N6, Canada
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Tucker Carrington, Jr.
Tucker Carrington, Jr.
b)
Chemistry Department,
Queen’s University
, Kingston, Ontario K7L 3N6, Canada
Search for other works by this author on:
a)
Electronic address: [email protected]
b)
Electronic address: [email protected]. Fax: 613-533-6669.
J. Chem. Phys. 144, 204304 (2016)
Article history
Received:
March 10 2016
Accepted:
April 21 2016
Citation
Xiao-Gang Wang, Tucker Carrington; Calculated rotation-bending energy levels of CH and a comparison with experiment. J. Chem. Phys. 28 May 2016; 144 (20): 204304. https://doi.org/10.1063/1.4948549
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