Selection of Publications in 2011

We have selected the following articles published in 2011:

1) Our first selected publication shows the onset of collective rotational states as minima in the energy spectra of bosonic spin-less para-H2 (pH2) molecules confined in a belt around a molecular dopant. This is demonstrated by analyzing excites states in (pH2)N-CO2 clusters (N ≤ 5). These minima result from a combined effect of a bosonic-symmetry-induced boundary periodic condition in cyclic arrangements of pH2 and the increasingly intensified hard-core of the effective pH2–pH2 interaction as N increases. The same also applies to doped 4He clusters in a contrast with the fermionic 3He case (N ≤ 4). The onset of the minima for pH2 and 4He marks a reversal in the apparent scaling of the rotational constant with N for the axial rotation around the dopant (from inversely proportional to proportional), whereas the 3He counterpart retains the regular dependence. The newly developed full-configuration-interaction nuclear orbital approach for bosons is presented here for the first time.

María Pilar de Lara-Castells* and Alexander O. Mitrushchenkov

Collective Bosonic Excitations in Doped para-H2 Clusters through the Full-Configuration-Interaction Nuclear Orbital Approach

Journal of Physical Chemistry Letters, 2011, 2, 2145-2151

http://doi.org/10.1021/jz200801r

 

 

2) Our second selected publications presents an accurate finite cluster approach based on localized Wannier orbitals. It is applied to bulk TiO2 as a prototypical extended transition metal oxide. The quasi-particle band structure, an extended property of the infinite solid, is successfully reproduced within a finite local cluster approach at the Hartree–Fock level. Post-Hartree–Fock calculations on selected clusters are then performed to account for correlation effects. The computational implementation, which is a modified version of the “cluster-in-solid” embedding technique (Birkenheuer, U., Fulde, P.; Stoll, H. Theor. Chem. Acc. 2006, 116, 398) along with the frozen local hole approximation (Pahl, E.; Birkenheuer, U. J. Chem. Phys. 2006, 124 214101), is described and possible further extensions to calculate local defects in bulk materials and excited states in adsorbate/metal oxide surfaces are discussed. 

María Pilar de Lara-Castells* and Alexander O. Mitrushchenkov

A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study

Journal of Physical Chemistry C, 2011, 115, 17540-17557

http://doi.org/10.1021/acs.jpcc.6b12959