Center for Molecular Spectroscopy and Dynamics

2016 118th KCS Meeting

Spectral analyses of the lanthanide and actinide complexes are essential part for the remote detection of leaking of radioactive stream. However, there is riskiness that caused radioactivity during experimental approaches to obtain radioisotope spectra especially in actinide complexes cases, therefore the virtual screening using advanced simulation techniques has been proposed and extensively used to reduce the chance of exposure to radioactive materials. Here, we perform the computational investigations for the complexes, especially samarium chloride complexes. All of simulations are accomplished using Gaussian 09 program package with mPW1LYP, and mPW1PW91 functional and the levels of basis set are 6-311++G(3df,3pd) for ligand and the Wood-Boring quasi-relativistic method(MWB) for center metal atom. We optimized some complex structures, and simulated their UV-Vis spectra. Through the natural transition orbital(NTO) research, we could assign their peaks on the spectra to their electronic transition.