Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Calculation of the hyperfine coupling constants for the three lowest lying electronic states

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  • The hyperfine coupling constants (isotropic hfcc and four Cartesian components of the ani~ tropic tensor) are calculated for all three atoms of C\(_2\)H in its three lowest-lying electronic states at various molecu)ar geometries by means of the ab initio configuration interaction ( MRO.CI) method. The off-diagonal electronic matrix elements involving the two species ofthe A' symmetry are also computed. A diabatic transforrnation is perforrned Jeading to simple geometrical depen· dences of the hyperline coupling constants.

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Author: M. Peric, Bernd Engels, S.D. Peyerimhoff
Document Type:Journal article
Faculties:Fakultät für Chemie und Pharmazie / Institut für Organische Chemie
Year of Completion:1991
Source:Journal of molecular spectroscopy (1991) 150, 56-69.
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):License LogoDeutsches Urheberrecht