Publications

Bakowies, D.; Kolb, M.; Thiel, W.; Richard, S.; Ahlrichs, R.; Kappes, M. M. Quantum-Chemical Study of C₈₄ Fullerene Isomers. Chemical Physics Letters 1992, 200, 411–417.

Thiel, W.; Voityuk, A. A. Extension of MNDO to d Orbitals: Parameters and Results for the Halogens. International Journal of Quantum Chemistry 1992, 44, 807–829.

Thiel, W.; Voityuk, A. A. Extension of the MNDO Formalism to d Orbitals: Integral Approximations and Preliminary Numerical Results. Theoretica Chimica Acta 1992, 81, 391–404.

Ernsting, N. P.; Arthen-Engeland, T.; Rodriguez, M. A.; Thiel, W. State‐Selectivity of Excited‐State Intramolecular Proton Transfer in a ‘‘Double’’ Benzoxazole: Jet Spectroscopy and Semiempirical Calculations. The Journal of Chemical Physics 1992, 97, 3914–3919.

Bakowies, D.; Gelessus, A.; Thiel, W. Quantum-Chemical Study of C₇₈ Fullerene Isomers. Chemical Physics Letters 1992, 197, 324–329.

Brumm, M.; Frenking, G.; Thiel, W.; Breidung, J. Large Discrepancies between the Theoretically Predicted and Experimentally Observed Vibrational Frequencies of ONCl₂⁺ and ONClF⁺. Chemical Physics Letters 1992, 197, 330–334.

Breidung, J.; Schneider, W.; Thiel, W.; Lee, T. J. The Vibrational Frequencies of Difluoroethyne. The Journal of Chemical Physics 1992, 97, 3498–3499.

Kippels, C.; Thiel, W.; McKean, D. C.; Coats, A. M. The Harmonic Force Fields of Dimethyl Zinc, Cadmium and Mercury: a Joint Theoretical and Experimental Study. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy 1992, 48, 1067–1082.

Slanina, Z.; Adamowicz, L.; Bakowies, D.; Thiel, W. Fullerene C₅₀ Isomers: Temperature-Induced Interchange of Relative Stabilities. Thermochimica Acta 1992, 202, 249–254.

Arthen-Engeland, T.; Bultmann, T.; Ernsting, N. P.; Rodriguez, M. A.; Thiel, W. Singlet Excited-State Intramolecular Proton Tranfer in 2-(2t'-Hydroxyphenyl) Benzoxazole: Spectroscopy at Low Temperatures, Femtosecond Transient Absorption, and MNDO Calculations. Chemical Physics 1992, 163, 43–53.

Bakowies, D.; Thiel, W. Theoretical Study of Buckminsterfullerene Derivatives C₆₀X_n (X=H, F; n=2, 36, 60). Chemical Physics Letters 1992, 192, 236–242.

Breidung, J.; Thiel, W. A Systematic Ab Initio Study of the Group V Trihalides MX₃ and Pentahalides MX₅ (M = P—Bi, X = F—I). Journal of Computational Chemistry 1992, 13, 165–176.

Bürger, H.; Kuna, R.; Pawelke, G.; Sommer, S.; Thiel, W. High Resolution FTIR Study of the v₈ Band and Ab Initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF₂NH. Zeitschrift fuer Naturforschung, A: Physical Sciences 1992, 47, 475–479.

Krömer, R.; Thiel, W. Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for Trichloromethyltitanium and Related Compounds. Chemical Physics Letters 1992, 189, 105–111.

Breidung, J.; Schneider, W.; Thiel, W.; Lee, T. J. The Vibrational Frequencies of Difluoroethyne. The Journal of Chemical Physics 1992, 97, 3498–3499.

Schneider, W.; Thiel, W. Ab Initio Calculation of Anharmonic Force Fields for the Methyl, Silyl, Germyl, and Stannyl Halides. Chemical Physics 1992, 159, 49–66.