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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structures of the S2O and S3 isomers: an ab initio CI study (1988)
    Springer
    Theoretical chemistry accounts 73 (1988), S. 123-134 
    Details
    ISSN: 1432-2234
    Keywords: Disulfur oxide (S2O) ; Thiozone (S3) ; Vertical excitation ; Ring closure ; CI calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structures of the S2O and S3 isomers have been dealt with by the multireference double-excitation (MRD) configuration-interaction (CI) calculations, using contracted [5s3p1d] and [4s2p1d] basis functions for the S and O atoms, respectively. The ground-state geometries for the SOS (symmetric chain), S2O (symmetric ring) and SSO (unsymmetric chain) are optimized, and their vertical singlet excitation energies are calculated. It is found that SSO is the most stable of the three isomers and that the ground state (1A1) of the S2O (ring) is correlated with the excited states of SOS (21A1) and SSO (31A′). The chain and ring isomers of S3 have been treated in a similar manner. Energetics for the ring closure of the O3, SO2, SSO and S3 chain molecules are discussed on a unified ground.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528199
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure and the unimolecular reactions of imine peroixde HNOO (1992)
    Springer
    Theoretical chemistry accounts 82 (1992), S. 299-308 
    Details
    ISSN: 1432-2234
    Keywords: Imine peroxide (HNOO) ; Diradicaloid ; Diradicals ; 1,3-Hydrogen migration ; Hydroperoxynitrene (NOOH)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Electronic structure and possible unimolecular reaction paths of a linear four-atom molecule HNOO to be formed by the addition of NH(3Σ−) toward O2(3Σ g − ) are investigated by the SCF and MRD-CI calculations employing the 6–31G** basis functions. HNOO in its ground state (1 A′) is an ozone-like diradicaloid, whose N–O binding energy is only 27 kJ/mol. Geometries and excitation energies of various diradical (excited) states, both singlet and triplet, are examined. The isomerization paths of the ground-state HNOO(1 A′) are traced by a multi-configuration (MC) SCF procedure and the activation barrier heights evaluated by the CI treatment. It has proved that energetically the most favorable is the 1,3-hydrogen migration to give hydroperoxynitrene NOOH(1 A′) with the barrier height of 62 kJ/mol. The nitrene should be extremely unstable; it is liable to be decomposed to NO + OH with virtually no activation barrier.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113260
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    Paper (German National Licenses)
    Fulltext
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