ABINITIO STUDY ON THE STRUCTURE OF DINITROGEN TETROXIDE - IS THERE A D2D CONFORMER

Ab initio calculations at the MP2 level with the 6-31G and 6-311G* ba sis sets satisfactorily reproduced the experimental structural and vib rational spectral features of the D2h conformer of dinitrogen tetroxid e. Calculations at the same level, however, indicate the D2d conformat ion of this molecule is a transition state for the torsional motion ar ound the N-N bond. Therefore, the previously observed matrix infrared spectral features should not be attributed to the D2d structure of din itrogen tetroxide.