The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule.
We present calculations at the relativistic coupled cluster theory that predict the (1)Sigma(0) (+) ground state of CUO to lie 58.2 kJ/mol below the first excited state, (3)Phi(2). This can be contrasted with the outcome of earlier density functional theory and complete active space second order perturbation theory (CASPT2) calculations that both predicted a (3)Phi(2) ground state upon inclusion of spin-orbit coupling in the calculations. Our result gives further justification to the interpretation of the measured frequency shifts of this species in various noble gas matrices as being caused by significant interaction between the uranium and the heavier noble gas atoms.
Infante
Ivan
I
Section Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
Visscher
Lucas
L