FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1519337752> ?p ?o ?g. }

• W1519337752 abstract "The first high resolution spectroscopic data for jet cooled H2DO+ are reported, specifically via infrared laser direct absorption in the OH stretching region with a slit supersonic jet discharge source. Transitions sampling upper (0−) and lower (0+) tunneling states for both symmetric (ν1+←0+, ν1−←0−, and ν1−←0+) and antisymmetric (ν3+←0+ and ν3−←0−) OH stretching bands are observed, where +/− refers to wave function reflection symmetry with respect to the planar umbrella mode transition state. The spectra can be well fitted to a Watson asymmetric top Hamiltonian, revealing band origins and rotational constants for benchmark comparison with high-level ab initio theory. Of particular importance are detection and assignment of the relatively weak band (ν1−←0+) that crosses the inversion tunneling gap, which is optically forbidden in H3O+ or D3O+, but weakly allowed in H2DO+ by lowering of the tunneling transition state symmetry from D3h to C2v. In conjunction with other H2DO+ bands, this permits determination of the tunneling splittings to within spectroscopic precision for each of the ground [40.518(10)cm−1], ν1=1 [32.666(6)cm−1], and ν3=1 [25.399(11)cm−1] states. A one-dimensional zero-point energy corrected potential along the tunneling coordinate is constructed from high-level ab initio CCSD(T) calculations (AVnZ, n=3,4,5) and extrapolated to the complete basis set limit to extract tunneling splittings via a vibrationally adiabatic treatment. Perturbative scaling of the potential to match splittings for all four isotopomers permits an experimental estimate of ΔV0=652.9(6)cm−1 for the tunneling barrier, in good agreement with full six-dimensional ab initio results of Rajamaki, Miani, and Halonen (RMH) [J. Chem. Phys. 118, 10929 (2003)]. (ΔV0RMH=650cm−1). The 30%–50% decrease in tunneling splitting observed upon ν1 and ν3 vibrational excitations arises from an increase in OH stretch frequencies at the planar transition state, highlighting the transition between sp2 and sp3 hybridizations of the OH∕D bonds as a function of inversion bending angle." @default.
• W1519337752 created "2016-06-24" @default.
• W1519337752 creator A5027381129 @default.
• W1519337752 creator A5084872177 @default.
• W1519337752 date "2006-10-11" @default.
• W1519337752 modified "2023-10-14" @default.
• W1519337752 title "Jet cooled spectroscopy of H2DO+: Barrier heights and isotope-dependent tunneling dynamics from H3O+ to D3O+" @default.
• W1519337752 cites W1563179326 @default.
• W1519337752 cites W1858830046 @default.
• W1519337752 cites W1880507338 @default.
• W1519337752 cites W1967505615 @default.
• W1519337752 cites W1970730636 @default.
• W1519337752 cites W1972816492 @default.
• W1519337752 cites W1974154821 @default.
• W1519337752 cites W1975002236 @default.
• W1519337752 cites W1984642958 @default.
• W1519337752 cites W1989014228 @default.
• W1519337752 cites W1993966106 @default.
• W1519337752 cites W1994497339 @default.
• W1519337752 cites W1996018834 @default.
• W1519337752 cites W1998022144 @default.
• W1519337752 cites W2001464255 @default.
• W1519337752 cites W2007879575 @default.
• W1519337752 cites W2011366089 @default.
• W1519337752 cites W2013700021 @default.
• W1519337752 cites W2014881575 @default.
• W1519337752 cites W2015393121 @default.
• W1519337752 cites W2015881084 @default.
• W1519337752 cites W2019736467 @default.
• W1519337752 cites W2024389974 @default.
• W1519337752 cites W2031715123 @default.
• W1519337752 cites W2039340334 @default.
• W1519337752 cites W2039472534 @default.
• W1519337752 cites W2040855185 @default.
• W1519337752 cites W2041282303 @default.
• W1519337752 cites W2051849907 @default.
• W1519337752 cites W2055554578 @default.
• W1519337752 cites W2058137062 @default.
• W1519337752 cites W2061008544 @default.
• W1519337752 cites W2068310343 @default.
• W1519337752 cites W2068793516 @default.
• W1519337752 cites W2072922175 @default.
• W1519337752 cites W2076782785 @default.
• W1519337752 cites W2079251079 @default.
• W1519337752 cites W2080030733 @default.
• W1519337752 cites W2088393550 @default.
• W1519337752 cites W2089135687 @default.
• W1519337752 cites W2091092838 @default.
• W1519337752 cites W2093017024 @default.
• W1519337752 cites W2094530571 @default.
• W1519337752 cites W2095250246 @default.
• W1519337752 cites W2095285757 @default.
• W1519337752 cites W2124623414 @default.
• W1519337752 cites W2148086717 @default.
• W1519337752 cites W2315226014 @default.
• W1519337752 cites W289360464 @default.
• W1519337752 cites W2952210053 @default.
• W1519337752 cites W3122140081 @default.
• W1519337752 cites W4242989452 @default.
• W1519337752 cites W4244255860 @default.
• W1519337752 cites W2087150625 @default.
• W1519337752 doi "https://doi.org/10.1063/1.2338520" @default.
• W1519337752 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17042594" @default.
• W1519337752 hasPublicationYear "2006" @default.
• W1519337752 type Work @default.
• W1519337752 sameAs 1519337752 @default.
• W1519337752 citedByCount "30" @default.
• W1519337752 countsByYear W15193377522012 @default.
• W1519337752 countsByYear W15193377522014 @default.
• W1519337752 countsByYear W15193377522015 @default.
• W1519337752 countsByYear W15193377522016 @default.
• W1519337752 countsByYear W15193377522017 @default.
• W1519337752 countsByYear W15193377522018 @default.
• W1519337752 countsByYear W15193377522019 @default.
• W1519337752 countsByYear W15193377522020 @default.
• W1519337752 countsByYear W15193377522021 @default.
• W1519337752 countsByYear W15193377522023 @default.
• W1519337752 crossrefType "journal-article" @default.
• W1519337752 hasAuthorship W1519337752A5027381129 @default.
• W1519337752 hasAuthorship W1519337752A5084872177 @default.
• W1519337752 hasConcept C120398109 @default.
• W1519337752 hasConcept C121332964 @default.
• W1519337752 hasConcept C127124265 @default.
• W1519337752 hasConcept C178790620 @default.
• W1519337752 hasConcept C183971685 @default.
• W1519337752 hasConcept C184779094 @default.
• W1519337752 hasConcept C185592680 @default.
• W1519337752 hasConcept C26873012 @default.
• W1519337752 hasConcept C2781442258 @default.
• W1519337752 hasConcept C32909587 @default.
• W1519337752 hasConcept C41999313 @default.
• W1519337752 hasConcept C58364064 @default.
• W1519337752 hasConcept C69523127 @default.
• W1519337752 hasConcept C69928629 @default.
• W1519337752 hasConcept C84551667 @default.
• W1519337752 hasConceptScore W1519337752C120398109 @default.
• W1519337752 hasConceptScore W1519337752C121332964 @default.
• W1519337752 hasConceptScore W1519337752C127124265 @default.
• W1519337752 hasConceptScore W1519337752C178790620 @default.
• W1519337752 hasConceptScore W1519337752C183971685 @default.

• next