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@ARTICLE{Yachmenev:475684,
      author       = {Yachmenev, Andrey and Yang, Guang and Zak, Emil and
                      Yurchenko, Sergei and Küpper, Jochen},
      title        = {{T}he nuclear-spin-forbidden rovibrational transitions of
                      water from first principles},
      journal      = {The journal of chemical physics},
      volume       = {156},
      number       = {20},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PUBDB-2022-01426},
      pages        = {204307},
      year         = {2022},
      abstract     = {The water molecule occurs in two nuclear-spin isomers that
                      differ by the value of the total nuclear spin of the
                      hydrogen atoms, i.e., $I=0$ for para-H$_2$O and $I=1$ for
                      ortho-H$_2$O. Spectroscopic transitions between
                      rovibrational states of ortho and para water are extremely
                      weak due to the tiny hyperfine nuclear-spin-rotation
                      interaction of only $\sim30$ kHz and so far were not
                      observed. We report the first comprehensive theoretical
                      investigation of the hyperfine effects and ortho-para
                      transitions in H$_2$$^{16}$O due to nuclear-spin-rotation
                      and spin-spin interactions. We also present the details of
                      our newly developed general variational approach to the
                      simulation of hyperfine effects in polyatomic molecules. Our
                      results for water suggest that the strongest ortho-para
                      transitions with room-temperature intensities on the order
                      of $10^{-31}$ cm/molecule are about an order of magnitude
                      larger than previously predicted values and should be
                      detectable in the mid-infrared $\nu_2$ and near-infrared
                      $2\nu_1+\nu_2$ and $\nu_1+\nu_2+\nu_3$ bands by current
                      spectroscopy experiments.},
      cin          = {FS-CFEL-CMI / UNI/CUI / UNI/EXP},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405 /
                      $I:(DE-H253)UNI_CUI-20121230$ /
                      $I:(DE-H253)UNI_EXP-20120731$},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project 255652344 - SPP 1840: Quantum
                      Dynamics in Tailored Intense Fields (QUTIF) (255652344) /
                      DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of
                      Matter (390715994) / DFG project 194651731 - EXC 1074:
                      Hamburger Zentrum für ultraschnelle Beobachtung (CUI):
                      Struktur, Dynamik und Kontrolle von Materie auf atomarer
                      Skala (194651731)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)255652344 /
                      G:(GEPRIS)390715994 / G:(GEPRIS)194651731},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:35649881},
      UT           = {WOS:000802881400011},
      doi          = {10.1063/5.0090771},
      url          = {https://bib-pubdb1.desy.de/record/475684},
}