Accession Number : AD0437952


Title :   RESEARCH DIRECTED TOWARD THE STUDY OF THE STRUCTURAL AND ULTRAVIOLET SPECTRA OF FREE RADICALS, MOLECULES AND MOLECULAR IONS USING THEORETICAL AND COMPUTATIONAL METHODS.


Descriptive Note : Final rept.


Corporate Author : OKLAHOMA UNIV RESEARCH INST NORMAN


Report Date : Feb 1964


Pagination or Media Count : 85


Abstract : An investigation was made concerning the energies and wave functions of the NO molecule with particular emphasis on the hyperfine structure constants and the ultraviolet spectrum. The magnetic hyperfine structure constants calculated from the self-consistent field molecular orbitals agree well with the experimental values and, except for the Fermi contact coupling term, are not much affected by the configuration interactions. On the other hand, appreciable amount of improvement on the dissociation energy was obtained by means of configuration mixing. The lambdadoubling constant of NO was calculated using the variation method of Das and Bersohn along with the SCF MO. The calculated value amounts to only about 25% of the experimental one. The large discrepancy is most likely due to the method of calculation rather than the inadequacy of the wave function. (Author)


Descriptors :   *NITROGEN COMPOUNDS , *FREE RADICALS , HYPERFINE STRUCTURE , HYPERFINE STRUCTURE , OXIDES , DIOXIDES , VISIBLE SPECTRA , ULTRAVIOLET SPECTRA , QUADRUPOLE MOMENT , DISSOCIATION , ENERGY , MOLECULES , MOLECULAR STRUCTURE , HYDROGEN , POLARIZATION , CHLORINE COMPOUNDS , ATOMIC ORBITALS , IONS


Distribution Statement : APPROVED FOR PUBLIC RELEASE