Abstract
The rotation-vibration (Coriolis) coupling contribution to variationally computed rovibrational energy levels is investigated, employing triatomic AB2 molecules as models. In particular, calculations are performed for H2 16O, across a range of vibrational and rotational excitations, both with and without the Coriolis contribution. A variety of different embedding choices are considered, together with a hierarchy of increasingly severe approximations culminating in a generalized version of the so-called “centrifugal sudden” method. Several surprising and remarkable conclusions are found, including that the Eckart embedding is not the best embedding choice.
Original language | English |
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Article number | 4872 |
Journal | Scientific reports |
Volume | 10 |
Issue number | 1 |
DOIs | |
State | Published - Dec 1 2020 |