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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 hydrogen-shift isomerization of hydrogen nitryl HNO2 (1994)
    Springer
    Theoretical chemistry accounts 87 (1994), S. 431-439 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen nitryl (HNO2) ; Nitro compound ; Hydrogen migration ; Isomerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Electronic structure of hydrogen nitryl HNO2, a yet not identified entity, and the path of its possible isomerization totrans-HONO have been investigated byab initio SCF and MRD-CI computations using the 6-31G** basis set. HNO2 isC 2v -symmetric and its ground state (1 A 1) is less stable thantrans-HONO by 66 kJ/mol (with the SCF vibrational zero-point energy correction). The lowest two excited singlet states (1 A 2 and1 B 1) are nearly degenerate, their vertical excitation energies being predicted to be 4.8 eV. The isomerization path is traced by the CASSCF procedure and the activation barrier height is evaluated by the CI treatment. HNO2 in its ground state isomerizes totrans-HONO by maintaining the planar (C s-symmetric) structure. The activation energy is calculated to be 171 kJ/mol, which is clearly lower than the calculated H-N bond energy (253 kJ/mol). The transition state seems to be more adequately described as an interacting system of proton and the nitrite anion rather than as a pair of two fragment radicals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01127806
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    Paper (German National Licenses)
    Fulltext
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