The temperature dependencies of the intensities of HCl stretching bands of the hydrogen chloride complexes were used to obtain estimates of the dissociation enthalpies of the two complexes. Quantum chemical calculations on the Hartree Fock and DFT/B3LYP levels of the theory were combined with experimental data to give estimates of the intensities of HCl stretching vibration in the two complexes. The calculated value from the calculations was 760 cm-1, and the value obtained using experimental methods was 625 cm-1.
|Number of pages||9|
|Journal||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|Publication status||Published - Mar 1 2003|
- Hydrogen halide complexes
- Quantum chemical calculations
ASJC Scopus subject areas