Literature DB >> 15268417

Can ortho-para transitions for water be observed?

Andrea Miani1, Jonathan Tennyson.   

Abstract

The spectrum of water can be considered as the juxtaposition of the spectra of two molecules, with different total nuclear spin: ortho-H2O, and para-H2O. No transitions have ever been observed between the two different nuclear-spin isotopomers. The interconversion time is unknown and it is widely assumed that interconversion is forbidden without some other intervention. However, weak nuclear spin-rotation interaction occurs and can drive ortho to para transitions. Ab initio calculations show that the hyperfine nuclear spin-rotational coupling constants are about 30 kHz. These constants are used to explore the whole vibration-rotation spectrum with special emphasis on the coupling between nearby levels. Predictions are made for different spectral regions where the strongest transitions between ortho and para levels of water could be experimentally observed.

Entities:  

Year:  2004        PMID: 15268417     DOI: 10.1063/1.1633261

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules.

Authors:  Qianwei Qu; Sergei N Yurchenko; Jonathan Tennyson
Journal:  J Chem Theory Comput       Date:  2022-02-11       Impact factor: 6.578

2.  Spectroscopic-network-assisted precision spectroscopy and its application to water.

Authors:  Roland Tóbiás; Tibor Furtenbacher; Irén Simkó; Attila G Császár; Meissa L Diouf; Frank M J Cozijn; Joey M A Staa; Edcel J Salumbides; Wim Ubachs
Journal:  Nat Commun       Date:  2020-04-06       Impact factor: 14.919

  2 in total

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