Analysis of the High-Resolution Spectrum of Molecules in Doublet Electronic States: Fundamental v(3) Band of Chlorine Dioxide ((OClO)-O-16-Cl-35-O-16) in the Ground Electronic State (XB1)-B-2

摘要

Usinga Bruker IFS 125 HR Fourier spectrometer, the vibrational-rotational structure of the ClO2 molecule band v(3) has been recorded with a resolution of 0.0015 cm(-1). This band has been analyzed using an improved model of the effective Hamiltonian and a new computer program developed to analyze vibrational-rotational spectra of free radical molecules with an open shell, taking into account spin-rotational interactions. About 4200 transitions belonging to this band have been assigned with maximum values N-max = 68 and K-a(max) = 21. Subsequently, we have used these to determine a set of 13 spectroscopic parameters of the investigated vibrational state. The standard deviation results in the value d(rms) = 2.4 x 10(-4) cm(-1).