FOURIER-TRANSFORM INFRARED STUDY AND AB-INITIO CALCULATION OF CLNO COMPLEX WITH HCL

The molecular complex in a 1:1 ratio of nitrosyl chloride ClNO with hy drogen chloride has been characterized in argon matrices by infrared s pectroscopy. Ab initio calculations using the self-consistent-field Ha rtree-Fock, the second order Moller-Plesset, and the Becke-Lee-Yang-Pa ar density functional (DFT methods) were undertaken on all possible st ructures. Only one stable structure was found. It showed simultaneousl y interaction of the Cl, N, and O atoms of ClNO with the H atom of HCl . The complexation induces a mean variation of about -0.005 Angstrom o f the NO bond and about +0.005 Angstrom of the ClN bond. The HCl bond length is calculated to lengthen by about +0.008 Angstrom. (C) 1995 Am erican Institute of Physics.