2023Molecular PhysicsOpen access

Empirical rovibrational energy levels for carbonyl sulphide

Even Xu, Jonathan Tennyson

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Abstract

An exhaustive review of the measured rovibrational transitions of the {16}^O^{12} C^{32} S isotopologue of carbonyl sulphide is undertaken. A comprehensive analysis of data from 100 papers is carried out using a consistent set of harmonic oscillator quantum numbers which are recommended for future studies. A corrected compilation of 14,071 OCS transitions is then subjected to a Measured Active Rotational-Vibrational Energy Levels (MARVEL) analysis, resulting in 5729 empirical energy levels. The uncertainties corresponding to these levels are analysed using different procedures; the newly implemented bootstrap method is used to provide final uncertainties.

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What this paper is about

An exhaustive review of the measured rovibrational transitions of the {16}^O^{12} C^{32} S isotopologue of carbonyl sulphide is undertaken. A comprehensive analysis of data from 100 papers is carried out using a consistent set of harmonic oscillator quantum numbers which are recommended for future studies. A corrected compilation of 14,071 OCS transitions is then subjected to a Measured Active Rotational-Vibrational Energy Levels (MARVEL) analysis, resulting in 5729 empirical energy levels. The uncertainties corresponding to these levels are analysed using different procedures; the newly implemented bootstrap method is used to provide final uncertainties.

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Available abstract

An exhaustive review of the measured rovibrational transitions of the {16}^O^{12} C^{32} S isotopologue of carbonyl sulphide is undertaken. A comprehensive analysis of data from 100 papers is carried out using a consistent set of harmonic oscillator quantum numbers which are recommended for future studies. A corrected compilation of 14,071 OCS transitions is then subjected to a Measured Active Rotational-Vibrational Energy Levels (MARVEL) analysis, resulting in 5729 empirical energy levels. The uncertainties corresponding to these levels are analysed using different procedures; the newly implemented bootstrap method is used to provide final uncertainties.

Key concepts: Rotational–vibrational spectroscopy, Isotopologue, Quantum number, Set (abstract data type), Energy (signal processing), Quantum chemical, Harmonic oscillator, Atomic physics

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