Journal Article

PUBDB-2022-01426

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The nuclear-spin-forbidden rovibrational transitions of water from first principles

Yachmenev, A. (Corresponding author)CFEL*DESY* ; Yang, G.CFEL* ; Zak, E.Extern* ; Yurchenko, S. ; Küpper, J.CFEL*XFEL.EU*DESY*

2022
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0090771  doi:10.3204/PUBDB-2022-01426

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.

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Contributing Institute(s):

1. CFEL-CMI (FS-CFEL-CMI)
2. beauftragt von UNI (UNI/CUI)
3. Uni Hamburg / Experimentalphysik (UNI/EXP)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project 255652344 - SPP 1840: Quantum Dynamics in Tailored Intense Fields (QUTIF) (255652344) (255652344)
3. DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
4. DFG project 194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2022

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; Nationallizenz ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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