Об улучшении параметров основного состояния молекулы C2H2D2 - cis на основе высокоточных экспериментальных данных о полосах v10, v7, v6 И v3

Abstract

C2H2D2-cis is an asymmetric top molecule with twelve different vibrational modes. Because of its symmetry (C2v), all vibrational states of the C2H2D2-cis molecule are divided into 4 groups of the states of different symmetry. In the present study the ν10 (A1), ν7 (B2), ν6 (B1) and ν3 (A1) bands of the C2H2D2-cis are considered. Ground state rotational and centrifugal distortion parameters are improved on the basis of the IR experimental data of the present study. The FTIR spectra were recorded with a Brucker 120HR spectrometer in Technological university of Braunschweig (Germany) at room temperature with a pressure of 0.07, 1.5 and 2.0 mbar, an absorption path length of 4, 4, 24, respectively, and a spectral resolution of 0.0021 cm-1. As the results of the fit of obtained values of the ro-vibrational energy levels, the set of 16 parameters of the ground vibrational state was determined which reproduced the initial energy values with an experimental accuracy.