High Resolution FTIR Study on NH2Cl Molecule: Inversion and Anharmonicity

Abstract The high-resolution FTIR absorption spectra of the NH 2 Cl molecule have been measured in the region 500–3600 cm −1 . The rotational structures of all the fundamental bands and a number of overtone and combination bands have been analyzed. Every rotational line of the observed bands except the NH 2 twisting and stretching fundamental bands splits into two components due to the amino inversion motion. The vibrational anharmonicity and the direction of the transition moments have been studied with the help of B3LYP/6-31++G ** calculations. The amount of inversion splitting depends on the molecular rotation, and the J , K -dependence of the inversion splitting has been determined.