DFT calculations for Ca and Ti containing molecules
Density Functional Theory (DFT) calculations have been performed on simple Ti containing molecules, namely TiF, TiF2, TiF3, and TiF4, to establish the methodology (benchmark of the appropriate level of theory) and determine basic properties of these simple molecules, such as geometry, vibration frequencies, and binding to Ar atoms for clusterization (at room temperature and at 15 K). The frequencies identified are in the far infrared and thus are not practical for laser-based Fourier Transform Infrared (FTIR) spectroscopy.
This method is then applied on more complex molecules, namely Ti[OEt]4 and Ti[OPr]4, which have been identified within PRISMAP as potential candidates for enrichment applications. Preliminary results reproduce the experimental spectrum known for Ti[OEt]4 and identify at which wavelength range the vibrational modes that are sensitive to the Ti isotope are located. This suggests that more complex molecules might not provide better separation than the simple TiFx molecules.