FT-RAMAN AND INFRARED-SPECTRA, R(0) STRUCTURAL PARAMETERS, AB-INITIO CALCULATIONS AND VIBRATIONAL ASSIGNMENT FOR NITRYL CHLORIDE

The FT-Raman spectra (2000-30 cm-1) of liquid and solid nitryl chloride, ClNO2, along with the infrared spectra (2000-80 cm-1) of the gas and solid have been recorded. All six fundamentals are confidently identified and the potential energy distributions determined from the force fields obtained from ab initio calculations. Several different basis sets have been utilized to determine the harmonic frequencies and force constants which are compared to the previously reported valence force constants. Structural parameters have been calculated with these basis sets including electron correlation with MP2, MP3 and MP4 perturbation. The calculated equilibrium structural parameters are compared to the experimental r0 structural parameters. The spectra of the solid indicate that there are at least two molecules per primitive cell. All of these results are compared to the corresponding quantities for some similar molecules.