High resolution FTIR study on NH2Cl molecule: Inversion and anharmonicity

lThe high-resolution FTIR absorption spectra of the NH2Cl molecule have bee n 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 b een analyzed. Every rotational line of the observed bands except the NH2 tw isting and stretching fundamental bands splits into two components due to t he 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 determ ined. (C) 2001 Academic Press.