Comparison of Spectroscopic Strategies to Determine Molecular Geometries and the Impact of Nuclear versus Atomic Masses: The Example of HCO + and HOC +
1MSME - Laboratoire de Modélisation et Simulation Multi Echelle (Université Paris-Est, 5 Bd Descartes, 77454 Marne-la-Vallée, Cedex 2
Université Paris-Est Créteil Val de Marne(UPEC) Faculté des Sciences et Technologie - Equipe de Biomécanique
61 avenue du général de Gaulle 94010 Créteil Cedex - France)
Abstract : We compare a recently proposed mixed experimental/theoretical procedure for the derivation of molecular equilibrium structures with several commonly used spectroscopic approaches using experimental data for several isotopologues. We also examine the sensitivity of the results from these approaches to the replacement of the commonly employed atomic masses with nuclear masses. This point is of particular importance for ionic species like HCO + and HOC + which serve as numerical reference cases. The scatter of molecular equilibrium geometries derived by different approaches is found to exceed stated statistical uncertainties by about an order of magnitude.
https://hal-auf.archives-ouvertes.fr/hal-01762179
Contributor : Mirjana Mladenovic
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Submitted on : Monday, April 9, 2018 - 4:53:00 PM
Last modification on : Friday, October 4, 2019 - 1:37:54 AM
Mirjana Mladenovic, Marius Lewerenz. Comparison of Spectroscopic Strategies to Determine Molecular Geometries and the Impact of Nuclear versus Atomic Masses: The Example of HCO + and HOC +. Molecular Physics, Taylor & Francis, 2018. ⟨hal-01762179⟩
