On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity

János Sarka, Bill Poirier, Viktor Szalay, Attila G. Császár

Research output: Contribution to journalArticle

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 languageEnglish
Article number4872
JournalScientific reports
Volume10
Issue number1
DOIs
Publication statusPublished - Dec 1 2020

ASJC Scopus subject areas

  • General

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