The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but… (More)

Thermochemical data for fullerenes are relatively very rare, however, some thermochemical information can be derived from gas-phase experiments using the Knudsen cell mass spectrometry method. The… (More)

Theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) are presented and the anomalous O(1s) SCLS is interpreted in terms of the surface… (More)

Protonated methane, CH5+, is not only subject to quasi-rigid vibrational motion which describes its unprotonated parent, CH4, but is dominated by large-amplitude motion even in its quantum ground… (More)

The so-called "particles-on-a-sphere" (POS) model has been introduced a while ago in order to describe in simple terms large-amplitude motion of polyatomic hydrides, XH(n). The POS model of… (More)

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of… (More)

Wavefunction based ab initio embedded cluster calculations are employed to calculate the O 1s core electron binding energies (CEBEs) of bulk MgO and the MgO(001) surface. A quantum cluster consisting… (More)