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Tytuł:
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Sequential Capture of O( Σ O-HCN Complex.
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Autorzy:
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Brice JT; Department of Chemistry, University of Georgia , Athens, Georgia 30602-2556, United States.
Franke PR; Department of Chemistry, University of Georgia , Athens, Georgia 30602-2556, United States.
Douberly GE; Department of Chemistry, University of Georgia , Athens, Georgia 30602-2556, United States.
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Źródło:
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The journal of physical chemistry. A [J Phys Chem A] 2017 Dec 14; Vol. 121 (49), pp. 9466-9473. Date of Electronic Publication: 2017 Dec 05.
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Typ publikacji:
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Journal Article
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Język:
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English
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Imprint Name(s):
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Original Publication: Washington, D.C. : American Chemical Society, c1997-
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Entry Date(s):
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Date Created: 20171128 Date Completed: 20180305 Latest Revision: 20180305
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Update Code:
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20240105
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DOI:
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10.1021/acs.jpca.7b10174
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PMID:
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29172509
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Catalytic thermal cracking of O 2 is employed to dope helium droplets with O( 3 P) atoms. Mass spectrometry of the doped droplet beam reveals an O 2 dissociation efficiency larger than 60%; approximately 26% of the droplet ensemble is doped with single oxygen atoms. Sequential capture of O( 3 P) and HCN leads to the production of a hydrogen-bound O-HCN complex in a 3 Σ electronic state, as determined via comparisons of experimental and theoretical rovibrational Stark spectroscopy. Ab initio computations of the three lowest lying intermolecular potential energy surfaces reveal two isomers, the hydrogen-bound ( 3 Σ) O-HCN complex and a nitrogen-bound ( 3 Π) HCN-O complex, lying 323 cm -1 higher in energy. The HCN-O to O-HCN interconversion barrier is predicted to be 42 cm -1 . Consistent with this relatively small interconversion barrier, there is no experimental evidence for the production of the nitrogen-bound species upon sequential capture of O( 3 P) and HCN.
