## Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants

Please always quote using this URN: urn:nbn:de:bvb:20-opus-58915

- The vibronically averaged values for tbe hyperfine coupling constants in the X\(^2 \sum\)-A\(^2 \Pi\) system of the ethynyl radical are computed by means of tbe ab initio metbod calculations. The results point at tbe importance of taking into account the coupling of a1l tbree electronic states in question ( I\(^2\)A', 2\(^2\)A', and 1\(^2\)A") for a reliable explanation of the available experimental findings. The mean values of the hfcc's for K = 0 and 1 levels in \(^{13}\)C\(_2\)H and \(^{13}\)C\(_2\)D in the energy range up to 6000The vibronically averaged values for tbe hyperfine coupling constants in the X\(^2 \sum\)-A\(^2 \Pi\) system of the ethynyl radical are computed by means of tbe ab initio metbod calculations. The results point at tbe importance of taking into account the coupling of a1l tbree electronic states in question ( I\(^2\)A', 2\(^2\)A', and 1\(^2\)A") for a reliable explanation of the available experimental findings. The mean values of the hfcc's for K = 0 and 1 levels in \(^{13}\)C\(_2\)H and \(^{13}\)C\(_2\)D in the energy range up to 6000 cm\(^{-1}\) are predicted.…

Author: | M. Peric, Bernd Engels, S.D. Peyerimhoff |
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URN: | urn:nbn:de:bvb:20-opus-58915 |

Document Type: | Journal article |

Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |

Language: | English |

Year of Completion: | 1991 |

Source: | Journal of molecular spectroscopy (1991) 150, 70-85. |

Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |

GND Keyword: | Organische Chemie |

Release Date: | 2011/10/19 |

Licence (German): | Deutsches Urheberrecht |