15min:
TWO-ROTOR CALCULATIONS FOR MOLECULES WITH C2 OR Cs SYMMETRY.

PETER GRONER, Department of Chemistry, University of Missouri - Kansas City, Kansas City, MO 64110.

An effective rotation-internal motion Hamiltonian for molecules with two periodic internal motions has been applied recently to dimethyl ether and acetone whose equilibrium structures have C2v symmetry. The program used to analyze their rotational spectra has been modified to allow treatment of two-rotor molecules with lower symmetry (equivalent rotor problems for molecules with Cs and C2 symmetry and nonequivalent rotor problems with and without a plane of symmetry). It has been used to analyze the microwave literature data of CH3SSCH3 (C2 symmetry, ground state) , CH3CHFCH3 (Cs symmetry, ground and two excited states) , and CH3OSiH3 (nonequivalent, Cs symmetry, ground state) . The experimental data have been fitted to experimental precision by the nonlinear least-squares method to determine spectroscopic parameters (rotational constants, centrifugal distortion constants and tunneling parameters). Applications to other molecules are in progress.