This transverse activity concerns quantum chemistry calculations on locally developed codes and on commercial codes. The project has three main components:
The complete understanding of the inelastic collisions between ultra-cold polar molecules responsible for the limited sample lifetime of these molecules requires identifying the role and characteristics of the transient two-molecule Na2Rb2* complex formed during the two-body collision. The success of our study will open the door to the control of ultra-cold chemical reactions and the formation of ultra-cold aggregates. This study will be a part of Charbel Karam’s thesis.
The 2nd part consists in progressing in the study of the molecules constituted of an alkaline atom (A) and a lanthanide atom (La) which possess an electric and magnetic dipole moment. The central long-term objective of this study is the determination of the means to create such molecules in the ultra-cold regime, in order to establish a basis for the development of a new potential platform for potential platform for quantum simulation, as a cornerstone of a highly correlated quantum system quantum system where synthetic dimensions could be implemented. The last part concerns the obtaining of spin-orbit coupling terms (SO) for alkaline-alkaline-earth molecular ions. The consideration of this interaction is crucial to explain many processes explain many processes observed experimentally when studying the interaction between an ultra-cold and an alkaline earth ion. The fine analysis of the collisional processes brings to light several several possible reaction paths such as charge exchange or electronic excitation exchange. exchange of electronic excitation. In many cases the theoretical models that do not take into account the SO coupling between coupling between singlets and triplet states cannot explain the observed reaction rates. observed reaction rates.