Mid- and Near-Infrared Spectra, Millimeterwave Spectra, and Global Analysis of 16O12C80Se

Abstract

We have recorded a total of 12 FTIR spectra of monoisotopic OC80Se in different spectral regions with a resolution (1/maximum optical path difference) between 2.7 and 13.2 × 10−3 cm−1. These spectra spanned the range from 350 to 7800 cm−1, many bands being studied with different p × L products in order to also detect weak hot bands. Altogether 18 band systems comprising 81 different bands, mostly of Σ type, were observed and analyzed by means of polynomial expansions in J(J + 1). New rotational transitions of vibrationally excited states as high as 2200 cm−1 with J" 17–25 in the 140–210 GHz and J" 53–58 in the 430–470 GHz millimeterwave regions were measured with the assistance of predictions by the global fit. This fit was performed using a weighted least-squares procedure and employing the whole body of data, and about 100 molecular parameters were determined that describe the energy level of 16O12C80Se with statistical accuracy. Improved highly accurate ground state parameters up to sextic centrifugal distortion terms were obtained by a merge of ground state combination differences and pure rotational data. The v1, v2, v3 polyad interacts anharmonically with the v1 − 1, v2 + p, v3 + q polyads with p + 2q = 4. Moreover, some local crossings with Coriolis interactions between (v1, v2, v3) and (v1 − 1, v2 + 3, v3 + 1) levels were observed and treated perturbationally.