Coriolis interactions in high resolution microwave spectra of benzene water and related molecular complexes

Abstract

Microwave spectra of benzenewater molecular complexes are about 30 years old The rotationtorsion model explains basic features and some prominent lines of the symmetric top but can not account for two lines Kl 1 0 which are far apart and quite intense In the present research work ltype doubling Hamiltonian has been used to fit the excited vibrational state v 1 for the firrst time to take into account Coriolis interaction between degenerate bending states The spectral assigning for K quantum number is consistent with Emilsson et als 47 assignment The excited state v 1 spectral pattern of 13C benzenewater is similar to a nonsubstituted benzenewater complex even though the ground state v 0 spectra of both complexes are different Calculated vibrationrotation interaction parameters qv value from the fittings are 244057 MHz for C6H6 H2O and 24010 MHz for 13CC5H6 H2O The proposed geometry for the benzenewater molecular system is one or two hydrogen atoms that interacts with the cloud of a benzene ring The excited state v 1 spectra of RgBenzeneWater Rg Ne Ar or Kr 8 9 molecular complexes are also fitted with ltype doubling model after including lines which were omitted and could not be explained or fit by a torsional model In the same manner excited state v 1 spectra of hexafluorobenzenewater reported by Evangelisti et al 50 have been fitted within experimental accuracy by including lines omitted from the fit by them Similar spectral patterns are also observed for CF4 H2O 26 and SF6 NH3 20 molecular complexes AtomsInMolecules AIM calculations are carried out for all these molecular complexes The type of interaction which is closedshell is to be calculated very weak newline