@article{MetropoulosEngelsPeyerimhoff1993, author = {Metropoulos, B. and Engels, Bernd and Peyerimhoff, S.D.}, title = {On the chemi-ionization reaction O + CH ----> HCO\(^+\)+ e\(^-\). Coollinear O-CH Approach}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58963}, year = {1993}, abstract = {We have investigated theoretically the importance of the O(\(^3\)P)+CH(a\(^4\sum^-\)) and the O(\(^3\)P)+CH(X\(^2\Pi\)) channels in the collinear chemi-ionization reaction O+CH->HCO\(^+\) +e\(^-\). We have found that both channels may lead to chemi-ionization via favorable Franck-Condon overlaps with the states ofthe ionic species.}, subject = {Organische Chemie}, language = {en} } @article{Engels1993, author = {Engels, Bernd}, title = {Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58973}, year = {1993}, abstract = {Reliable prediction of the isotropic hyperfine coupling constant A\(_{iso}\) is still a difficult task for ab initio calculations. Strang dependence on the method employed for its ca1culation has been found. Within a CI ansatz A\(_{iso}\) is considerably affected by the excitation classes taken into account within the CI calculation. In the present work the influence of various excitation classes on A\(_{iso}\) is examined. Calculations including all single, double, triple and a large part of the quadruple excitations are performed and the individual effects of the excitation classes are studied. It is found that the surprisingly good agreement found for S-CI treatments is due to large error cancellations. The importance of higher than double excitations arises from their indirect influence on the single excitations.}, subject = {Organische Chemie}, language = {en} } @article{GittinsHarrisFieldetal.1993, author = {Gittins, C. M. and Harris, N. A. and Field, R. W. and Verges, J. and Ernst, W. E. and B{\"u}ndgen, P. and Engels, Bernd}, title = {Analysis and Depertubation of the C\(^2\)Π and D\(^2\)Σ\(^+\) states of CaF}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58980}, year = {1993}, abstract = {No abstract available}, subject = {Organische Chemie}, language = {en} } @article{StaikovaEngelsPericetal.1993, author = {Staikova, M. and Engels, Bernd and Peric, M. and Peyerimhoff, S. D.}, title = {Ab initio calculation of the vibronically averaged hyperfine coupling constants in the two lowest electronic states of H\(_2\)O\(^+\)}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58998}, year = {1993}, abstract = {No abstract available}, subject = {Organische Chemie}, language = {en} } @article{ChristlLanzendoerferGroetschetal.1993, author = {Christl, Manfred and Lanzend{\"o}rfer, U. and Gr{\"o}tsch, M. M. and Hegmann, J. and Ditterich, E. and H{\"u}ttner, G. and Peters, K. and Peters, E.-M. and Schnering, H. G. von}, title = {Cycloadditionen von 6H-1,3,4-0xadiazin-6-onen (4,5-Diaza-α-pyronen), 12 - Dieckmann-Kondensationen ohne Basen}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58665}, year = {1993}, abstract = {No abstract available}, subject = {Organische Chemie}, language = {de} } @article{FeineisSchwarzHegmannetal.1993, author = {Feineis, E. and Schwarz, H. and Hegmann, J. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von}, title = {Cycloadditionen von 6H-1,3,4-0xadiazin-6-onen (4,5-Diaza-α-pyronen), 13 - Diels-Alder-Reaktionen mit 6H-1,3,4-Oxadiazin-6-onen als Dienophil}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58673}, year = {1993}, abstract = {No abstract available}, subject = {Organische Chemie}, language = {de} } @article{BentleyNormanGerstneretal.1993, author = {Bentley, T. W. and Norman, S. J. and Gerstner, E. and Kemmer, R. and Christl, Manfred}, title = {Solvolysis of Tricyclo[3.1.0.0\(^{2,6}\)]hex-3-yl and Bicyclo[2.1.1]hex-2-yl Sulfonates}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58689}, year = {1993}, abstract = {No abstract available}, subject = {Organische Chemie}, language = {en} } @article{ChristlMueller1993, author = {Christl, Manfred and M{\"u}ller, H.}, title = {Induktiver Effekt, negative Hyperkonjugation und Gegenion sind nicht die Ursache der besonderen Eigenschaften des Bicyclo[3.2.1]octa-3,6-dien-2-yl-Anions. - Eine NMR-Studie mit phenylsubstituierten Modellen}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58655}, year = {1993}, abstract = {No abstract available}, subject = {Organische Chemie}, language = {de} }