Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

Russo, Thomas V.; Martin, Richard L.; Hay, P. Jeffrey; Rappé, Anthony K.
June 1995
Journal of Chemical Physics;6/15/1995, Vol. 102 Issue 23, p9315
Academic Journal
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 TiCl4, ZrCl4, and HfCl4, the oxochlorides CrO2Cl2, MoO2Cl2, WO2Cl2, and VOCl3, and the oxide OsO4. Results are compared to previous calculations and with experimental results. © 1995 American Institute of Physics.


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