The four-component relativistic Dirac–Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model were used to provide reliable energy levels spectroscopic properties of Lr+ ion Lu+ homolog. spectrum is very similar that homolog, with multiplet manifold 7s2, 6d17s1 7s17p1 configurations as ground low-lying excited states. results are discussed in light earlier findings uti...

The properties of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force field approach as well as by direct ab initio density-functional theory (DFT) calculations. A single-layer model for the h-BN/Rh(111) nanomesh, in contrast to a previously considered (incomplete) double-layer model of h-BN, can explain the experimental data. The main focus...

The Open University's repository of research publications and other research outputs Electronic state spectroscopy of methyl formate probed by high resolution VUV photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations Journal Article (2010). Electronic state spectroscopy of methyl formate probed by high resolution VUV photoabsorption, He(I) photoelectron spectroscopy and a...