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  • AIP Publishing  (2)
  • Cheung, Yu-San  (2)
  • 1990-1994  (2)
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  • AIP Publishing  (2)
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  • 1990-1994  (2)
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  • 1
    Online Resource
    Online Resource
    Comment on ‘‘Two isomers of SF•5 and SF+5: Structures and energetics’’ [J. Chem. Phys. 100 , 1759 (1994)]
    AIP Publishing ; 1994
    In:  The Journal of Chemical Physics Vol. 101, No. 4 ( 1994-08-15), p. 3412-3413
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 101, No. 4 ( 1994-08-15), p. 3412-3413
    Abstract: Using the same level of ab initio quantum chemical theory as that applied by Becker et al. [J. Chem. Phys. 100, 1759 (1994)], we have reexamined the structures of SF5 and SF+5. Contrary to their report, we find that the SF5/(D3h) and SF+5(C4v) structures are not local minima. The adiabatic ionization energies (IE) for SF4 and SF5, and the heats of formation at 0 K (ΔHf00) for SF4, SF+4, SF5, SF+5, and SF6 have also been calculated using the G2(MP2) procedure [Curtiss et al., J. Chem. Phys. 98, 1293 (1993)] . Excellent agreement is found between the theoretical G2(MP2) and accepted experimental IEs for SF4 and SF5. The theoretical ΔHf00’s for SF4, SF+4 and SF6 are also in excellent accord with the literature values. However, the G2(MP2) calculation indicates that the current recommended experimental ΔHf00(SF5) may be too low by about 10 kcal/mol.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.467591
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1994
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 2
    Online Resource
    Online Resource
    Experimental and theoretical studies of isomeric CH3S2 and CH3S+2
    AIP Publishing ; 1994
    In:  The Journal of Chemical Physics Vol. 100, No. 7 ( 1994-04-01), p. 4870-4875
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 100, No. 7 ( 1994-04-01), p. 4870-4875
    Abstract: By combining molecular beam photodissociation and photoionization measurements with ab initio Gaussian-2 (G2) calculations on the CH3S2 and CH3S+2 systems, we have shown that CH3SS is the dominant isomer formed in the photodissociation process, CH3SSCH3+hν(193 nm) →CH3S2+CH3. The experimental ionization energy for CH3SS (8.97±0.02 eV) and the heat of formation at 0 K for CH3SS+ (217.7±1.2 kcal/mol) are in excellent agreement with the G2 results. The photoionization efficiency spectrum observed for CH3SS is also consistent with the theoretical prediction that the Franck–Condon factor for the photoionization process, CH3SS+hν →CH3SS++e−, is not favorable. Based on the statistical modeling of experimental rates obtained previously for HS loss in the unimolecular decomposition of CH3SSCH+3 and the comparison with G2 ab initio predictions, we conclude that CH2SSH+ is most likely the isomer structure formed near the experimental appearance energy (11.07 eV) observed for the photodissociative ionization process, CH3SSCH3+hν→CH3S+2+CH3+e−.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.467277
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1994
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
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