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Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldeh...

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Detalles Bibliográficos
Publicado en:J Mol Spectrosc
Autores principales: Xu, Li-Hong, Reid, E.M., Guislain, B., Hougen, J.T., Alekseev, E.A., Krapivin, I.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2017
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC6508553/
https://ncbi.nlm.nih.gov/pubmed/31080294
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jms.2017.06.008
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