Published May 13, 2022 | Version 1.0
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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.


Those results are preliminary. More extended calculations are being performed and shall be presented at the EMIS 2022 Conference in South Korea, Oct 2022.



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PRISMAP – The European medical isotope programme: Production of high purity isotopes by mass separation 101008571
European Commission