Multireference Fock Space Coupled-Cluster Method for the (3,0) Sector.

This work reports an implementation of a novel realization of the multireference coupled cluster theory formulated in Fock space. Extending the previous formulation carried out in the (1,1) [M. Musial, R.

Direct spectroscopic evidence of the crucial role played by surface oxygen vacancies in the O-sensing mechanism of SnO.

Conductometric gas sensors (CGS) provide a reproducible gas response at a low cost but their operation mechanisms are still not fully understood. In this paper, we elucidate the nature of interactions between SnO, a common gas-sensitive material, and O, a ubiquitous gas central to the detection mechanisms of CGS. Using synchrotron radiation, we investigated a working SnO sensor under operando conditions near-ambient pressure (NAP) XPS with simultaneous resistance measurements, and created a depth profile of the variable near-surface stoichiometry of SnO as a function of O pressure.

Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach.

Accurate potential energy curves (PECs) are obtained for 20 lowest lying electronic states of the NaLi molecule. The computational scheme used here is based on the multireference coupled cluster theory formulated in the (2,0) sector of the Fock space. The latter sector provides the description of states obtained by attachment of two electrons to the reference system.

Extension of the Fock-space coupled-cluster method with singles and doubles to the three-valence sector.

The single-reference coupled-cluster method has proven very effective in the ab initio description of atomic and molecular systems, but its successful application is limited to states dominated by a single Slater determinant, which is used as the reference. In cases where several determinants are important in the wave function expansion, i.e.