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WIREs Comput Mol Sci
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Molecular diatomic spectroscopy data

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Abstract Accurate and comprehensive diatomic molecular spectroscopic data have long been vital in a wide variety of applications for measuring and monitoring astrophysical, industrial, and other gaseous environments. These data are also used extensively for benchmarking quantum chemistry and applications from quantum computers, ultracold chemistry and the search for physics beyond the standard model. Useful data can be highly detailed like line lists or summative like molecular constants, and obtained from theory, experiment, or a combination. There are plentiful (though not yet sufficient) data available, but these data are often scattered. For example, molecular constants have not been compiled since 1979 despite the existing compilation still being cited more than 200 times annually. Furthermore, the data are interconnected but updates in one type of data are not yet routinely applied to update interconnected data: in particular, new experimental and ab initio data are not routinely unified with other data on the molecule. This paper provides information and strategies to strengthen the connection between data producers (e.g., ab initio electronic structure theorists and experimental spectroscopists), data modelers (e.g., line list creators and others who connect data on one aspect of the molecule to the full energetic and spectroscopic description) and data users (astronomers, chemical physicists, etc.). All major data types are described including their source, use, compilation, and interconnectivity. Explicit advice is provided for theoretical and experimental data producers, data modelers, and data users to facilitate optimal use of new data with appropriate attribution. This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy
Connection between common types of diatomic molecular spectroscopic data
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