Centrifugal Distortions in Linear Triatomic Molecules: Application of an ab Initio Approach to HCP

Our previously outlined method (J. Mol. Struct. THEOCHEM99, 265-270, 1989) for employing analytic quantum chemical gradients to calculate the geometries, energies, and quartic spectroscopic constants for centrifugally distorted molecules is extended to describe noncentrosymmetric linear triatomic molecules. Results obtained at the HF/6-31G** and CISD/6-31G** levels are presented for the molecule H12CP and its isotopic variants D12CP, H13CP, and D13CP.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/30413/1/0000033.pd