The vt=1 Rovibrational Hamiltonian for C3v Symmetric Top Molecules Containing One Quadrupolar Nucleus: Reductions and Application to AsF3

Abstract

The reduction of the effective Hamiltonian has been derived for C3v symmetric top molecules in the vtequals;1 state with extension to nuclear quadrupole coupling. The theory has been applied to the hyperfine structures of rotational transitions observed for AsF3 (v4equals;1) [H. Bürger, J. Demaison, P. Dréan, C. Gerke, L. Halonen, H. Harder, H. Mäder, J. Radtke, and H. Ruland, J. Mol. Spectrosc.180, 85–99 (1996)]. The data have been analyzed using two reduced forms of the effective Hamiltonian which follow the reductions Q and D [E. I. Lobodenko, O. N. Sulakshina, V. I. Perevalov, and Vl. G. Tyuterev, J. Mol. Spectrosc.126, 159–170 (1987)] in the pure rovibrational case. The unitary equivalence of the derived parameter sets has been demonstrated.