Electric dipole moment functions of CH3NCO and CH3NCS

Authors:

• Jacek Koput

Abstract

The Stark effect of some rotational transitions of two quasi-symmetric top molecules, namely methyl isocyanate (CH₃NCO) and methyl isothiocyanate (CH₃NCS), has been investigated and analyzed in terms of a five-dimensional quasi-symmetric top model. The electric dipole moment is expressed as a function of coordinates of the large-amplitude motions: the CNC bending and internal rotation. The function parameters have been determined using the experimental data combined with the results of ab initio SCF calculations. The effective electric dipole moments of both molecules have been estimated for the ground and excited CNC bending states. © 1988.