ELFT HÍRADÓ

[Szeminárium koordinátor <szfi-seminar AT wigner.mta.hu>]

Calculating ro-vibrational energy levels of floppy molecules and a re-assignment of ro-vibrational energy levels of CH5+

Tucker Carrington
Queen's University, Kingston, Ontario, Canada (vendéglátó: Szalay Viktor)

2017. szeptember. 26., kedd, 10.00, MTA Wigner FK SZFI, I. épület 1. emeleti Tanácsterem

I shall present methods for computing ro-vibrational energy levels of floppy molecules and results for CH5+. Ro-vibrational energy levels of CH5+ are determined by fixing stretch coordinates, using a simple product basis, exploiting symmetry, and carefully parallelizing the calculation. They are compared with the 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   CH5+   cannot be associated with individual vibrational states, they do occur in blocks separated by gaps. 

 

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Asbóth János
szfi-seminar AT wigner.mta.hu