@article{ReuterEngelsPeyerimhoff1992,
  author    = {Reuter, W. and Engels, Bernd and Peyerimhoff, S.D.},
  title     = {The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58923},
  year      = {1992},
  abstract  = {Large-scale multireference configuration interaction (MRD-CI) calculations in a flexible atomic orbital (AO) basis are employed to study the reaction of C\(_2\)H\(_4\) with CH\(_2\) in its firSt triplet and singlet state. The minimum energy path (MEP) of both reactions is calculated, and different mechanisms are discussed. To examine the possible participation of the singlet state in the overall reaction starting from the triplet channel and terminating in the singlet-state c-C\(_3\)H\(_6\), various cuts through both hypersurfaces are calculated. lt is found that favorable interconversion from the trip1et to the singlet surface can only occur at !arge separations of the two fragments of CH2 and C\(_2\)H\(_4\). Experimental data considering the vibrational motion of CH\(_2\) in connection with the relative position of both surfaces are used to obtain an estimate for the overall barrier of the reaction. The height of the barrier is about 6 kcal/mol, while the barrier of the pure triplet reaction is calculated to be 7-9 kcal/mol.},
  subject      = {Organische Chemie},
  language  = {en}
}
@article{EngelsPericReuteretal.1992,
  author    = {Engels, Bernd and Peric, M. and Reuter, W. and Peyerimhoff, S.D. and Grein, F.},
  title     = {Study of the hyperfine coupling constants \(^{14}\)N and \(^1\)H) of the NH\(_2\) molecule in the X\(^2\)B\(_1\) ground state and the A\(^2\)A\(_1\) excited state},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58937},
  year      = {1992},
  abstract  = {The hyperfine coupling constants (hfcc) A\(_{iso}\) and A\(_{ij}\) are calculated for the atoms of NH\(_2\) in its, two lowest-lying electronk states at various molecular geometries by means of the ab initio multireference configuration interaction .method. The vibronically averaged values of the hfccs for the K = 0 and 1 levels in \(^{14}\)N \(^1\)H\(_2\) in the energy range up to 20 000 cm\(^{-1}\) are computed. Polarization elfects which determine A\(_{iso}\) as well as a simple model to describe the dipolar hfccs are discussed. All resrilts are in excellent agreement with experimental data.},
  subject      = {Organische Chemie},
  language  = {en}
}
@article{PericEngels1992,
  author    = {Peric, M. and Engels, Bernd},
  title     = {Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH\(_2\), NHD and ND\(_2\)},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58941},
  year      = {1992},
  abstract  = {Vibronically averaged values for K =0 and K = 1 bending levels in the energy range between 0 and 25 000 cm\(^{-1}\) are computed for the \(^{14}\)N, H, and D atoms in NH\(_2\), NHD, and ND\(_2\) The pure ab initio electronic potentials, as well as those derived by fitting of experimentally observed band positions are employed. Effects of vibronic coupling and local perturbations of close-lying levels belanging to different electronic states are discussed.},
  subject      = {Organische Chemie},
  language  = {en}
}
@article{PericEngels1992,
  author    = {Peric, M. and Engels, Bernd},
  title     = {Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 1\(^2\)Π\(_u\) electronic state of CH\(_2 ^+\)},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58951},
  year      = {1992},
  abstract  = {The results of pure ab initio calculations of the hyperfine coupling constants for the 1 \(^2 \pi _u\) electronic state for various isotopomers of CHi in the energy range between 0 and 20 000 cm\(^{-1}\) are presented. Effects of vibronic and spin-orbit coupling are discussed.},
  subject      = {Organische Chemie},
  language  = {en}
}
@article{KauppSchleyer1992,
  author    = {Kaupp, Martin and Schleyer, Paul von Rague},
  title     = {Do Low-Coordinated Group 1-3 cations M\(^n\) \(^+\)L\(_m\) (Mn\(^+\) = K\(^+\), Rb\(^+\), Cs\(^+\), Ca\(^{2+}\), Sr\(^{2+}\), Ba\(^{2+}\), Sc\(^{3+}\), Y\(^{3+}\), La\(^{3+}\); L = NH\(_3\), H\(_2\)0, HF; m = 1-3) with a Formal Noble-Gas Electron Configuration Favor Regular or "Abnormal" Shapes?},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-60111},
  year      = {1992},
  abstract  = {No abstract available},
  subject      = {Anorganische Chemie},
  language  = {en}
}
@article{StanglJelinekFinkChristl1992,
  author    = {Stangl, R. and Jelinek-Fink, H. and Christl, Manfred},
  title     = {Darstellung phenylsubstituierter Derivate des Tricyclo[4.1.0.0\(^{2,7}\)]heptans und des 1,2,3,4-Tetrahydro-1,2,3-methenonaphthalins},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58610},
  year      = {1992},
  abstract  = {No abstract available},
  subject      = {Organische Chemie},
  language  = {de}
}
@article{ChristlStanglJelinekFink1992,
  author    = {Christl, Manfred and Stangl, R. and Jelinek-Fink, H.},
  title     = {Zur Kenntnis der thermischen Umlagerung des Bicyclo[1.1.0]butan-Systems. Eine kinetische Studie des {\"U}bergangs von Tricyclo[4.1.0.0\(^{2,7}\)]heptanen in Bicyclo[3.2.0]hept-6-ene},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58623},
  year      = {1992},
  abstract  = {No abstract available},
  subject      = {Organische Chemie},
  language  = {de}
}
@article{ChristlBraunMueller1992,
  author    = {Christl, Manfred and Braun, Martin and M{\"u}ller, Germar},
  title     = {1,2,4-Cyclohexatriene, an Isobenzene, and Bicyclo[4.4.0)deca-1,3,5,7,8-pentaene, an Isonaphthalene: Generation and Trapping Reactions},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58639},
  year      = {1992},
  abstract  = {No abstract available},
  subject      = {Organische Chemie},
  language  = {en}
}
@article{HegmannDitterichHuettneretal.1992,
  author    = {Hegmann, J. and Ditterich, E. and H{\"u}ttner, G. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
  title     = {δ-Chlor-δ-lactone aus γ-Oxoketenen},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58649},
  year      = {1992},
  abstract  = {No abstract available},
  subject      = {Organische Chemie},
  language  = {de}
}
@article{ChristlBraunMueller1992,
  author    = {Christl, Manfred and Braun, Martin and M{\"u}ller, Germar},
  title     = {1,2,4-Cyclohexatrien, ein Isobenzol, und Bicyclo[4.4.0]deca-1,3,5,7,8-pentaen, ein Isonaphthalin : Erzeugung und Abfangreaktionen},
  url       = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-30249},
  year      = {1992},
  abstract  = {No abstract available},
  language  = {de}
}