Photoabsorption spectra of small mercury clusters: a computational study

Abstract

Photoabsorption spectra of small HgN clusters (N = 2–5) have been calculated using a diatomics-in-molecules interaction model and an atoms-in-molecules approach for transition probability calculations.

Thermodynamics of small mercury clusters and the role of electronically excited states: a case study on Hg13

“…The key ingredient of these simulations, namely the intra-cluster interaction model, has been calculated from a semi-empirical, diatomics-in-molecules approach as adapted to Hg N clusters 13,14 and recently implemented in our group. 15 Since the model not only provides the electronic ground-state of the Hg N clusters, but also yields a plethora of lowest excited states (12 N for an N -atom cluster), the effect of the excited electronic states on the equilibrium properties of Hg 13 has been investigated. Another key ingredient of the present calculation, the cluster volume, has been approximated by the volume of a convex envelope 33 of the cluster estimated via a quick-hull algorithm.…”

“…The methodology used in the present work closely follows the methods employed in our previous studies on small mercury clusters. 9,10,15 In particular, the methodology used to investigate the pressure and/or temperature induced structural changes in Hg 8 10 has been adopted without any principal modifications. For the reader's convenience, a basic, more or less self-explanatory overview of the methods introduced in the previous studies is provided here.…”

Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg8

“…All the calculations presented in this work have been performed using classical Monte Carlo methods, i.e., nuclear quantum effects have not been considered explicitly. As discussed in the preceding paper, 22 this may not be fully correct, despite the fact that heavy atoms are involved, if low temperatures are considered. Therefore, increased effective temperatures are needed in classical calculations to take quantum nuclear delocalization into account.…”

“…10. For a more detailed description, see either our preceding paper 22 or the original papers by Kitamura. 10,11 Another important advantage of the DIM approach, when applied to mercury clusters, is the possibility to easily include the spin-orbit (SO) coupling 10 using a simple atoms-inmolecules scheme.…”

“…Aer some computations (see ref. 22 for a detailed explanation), the following formula is obtained aer one denotes the electronic ground state of the Hg N cluster by |Xi and a particular excited state by |Ji,…”