Theoretical study of LuH molecule: Potential energy curves, spectroscopic constants and spin-orbit couplings

Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

“…34 Finally, the ic-MRCI prediction from Assaf et al slightly underestimate the bond length of the ground state, though is on par with experiment. 36…”

“…34 Finally, the ic-MRCI prediction from Assaf et al slightly underestimate the bond length of the ground state, though is on par with experiment. 36 The first excited state of the complex is a 3 D, followed closely by a 3 P, and these states lie 12738.3 and 12963.1 cm À1 , respectively, above the ground state according to MRCI+Q. The 3 D has two electrons coupled in the 1s of hydrogen and two unpaired electrons on the 6s and 5d of lutetium.…”

“…3 is the 1 D 2 , which lies at 16944.2 cm À1 . Even though the 1 D 2 is well separated from the rest it is still mixed with the 1 3 D and 1 3 P. 1.904 ---0 DFT functionals 32 1.911-1.940 1511.8-1557.6 14.0-20.48 -0 MP2 33 1.883 1540 --0 CCSD(T) 35 1.882-1.914 1507-1577 --0 CI(SD+Q) 34 1.95 1445 --0 ic-MRCI 36 1.906 1539.24 18.69 -0 Exp. 30 -1476 AE 20 --0 Exp.…”

“…35 Assaf et al calculated the ground and first excited states of LuH and provided spectroscopic constants for this molecule. 36 The authors show the importance of accurately detailing the spin–orbit properties of this system to understand the energetics of the complex.…”