@article{47ecafb5f99342f9a17cf09ea39787ba,
title = "On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity",
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.",
author = "J{\'a}nos Sarka and Bill Poirier and Viktor Szalay and Cs{\'a}sz{\'a}r, {Attila G.}",
note = "Funding Information: AGC gratefully acknowledges the support of NKFIH, through grant number K119658, and the ELTE Excellence Program (1783-3/2018/FEKUTSTRAT). BP acknowledges support from both a research grant (CHE-1665370) and a CRIF MU instrumentation grant (CHE-0840493) from the National Science Foundation, as well as The Robert A. Welch Foundation (D-1523). BP{\textquoteright}s contribution was initiated in Budapest, under support from the Hungarian Academy of Sciences Distinguished Guest Scientist program. All authors wish to express their deep sorrow for the loss of their esteemed colleague and co-author, Viktor Szalay, who passed away unexpectedly during the preparation of this manuscript. Publisher Copyright: {\textcopyright} 2020, The Author(s).",
year = "2020",
month = dec,
day = "1",
doi = "10.1038/s41598-020-60971-x",
language = "English",
volume = "10",
journal = "Scientific Reports",
issn = "2045-2322",
publisher = "Springer Science and Business Media LLC",
number = "1",
}