VIBRATIONAL FREQUENCIES OF TRANSITION-METAL CHLORIDE AND OXO COMPOUNDS USING EFFECTIVE CORE POTENTIAL ANALYTIC 2ND-DERIVATIVES

The application of analytic second derivative techniques to quantum chemical calculations using effective core potentials is discussed. Using a recent implementation of these techniques, the vibrational frequencies of transition metal compounds are calculated including the chlorides TiCl 4, ZrCl4, and HfCl4, the oxochlorides CrO 2Cl2, MoO2Cl2, WO2Cl 2, and VOCl3, and the oxide OsO4. Results are compared to previous calculations and with experimental results. © 1995 American Institute of Physics.