Publication Date:
2016-05-25
Description:
We report J 〉 0 CH 5 + 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 5 + 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 5 + cannot be associated with individual vibrational states, they do occur in blocks separated by gaps.
Print ISSN:
0021-9606
Electronic ISSN:
1089-7690
Topics:
Chemistry and Pharmacology
,
Physics