@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{BuendgenEngelsPeyerimhoff1991, author = {B{\"u}ndgen, P. and Engels, Bernd and Peyerimhoff, S.D.}, title = {An MRD-CI study of low-lying electronic states in CaF}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58880}, year = {1991}, abstract = {Dipole moments and various spectroscopic constants of some low-lying electronic states of the CaF molecule have been calculated using the multireference single· and double-excitation configuration-interaction (MRD-CI) method. The electronic structure of the highly ionic molecule in various excited states can be explained in tenns of different polarisations of the mainly Cacentered valence electron in the field of the F\(^-\) anion. Plots of natural orbitals occupied by the valence electron in the different states give a qualitative picture of the charge distribution and provide a visualisation of the different polarisations of the valence electron in the various states. Comparisons with the electrostatic polarisation model ofT{\"o}rring, Ernstand K{\"a}ndler (TEK model) are made. The unknown A' \(^2 \Delta\) state is predicted to lie about 21200 cm\(^{-1}\) above the ground state.}, subject = {Organische Chemie}, language = {en} }