Physics – Chemical Physics
Scientific paper
2002-12-17
Physics
Chemical Physics
8 pages, 9 figures
Scientific paper
10.1063/1.1566952
The absorption spectroscopy of calcium-doped argon clusters is described in terms of an effective diatomics molecule Ca-(Ar_n), in the framework of semiclassical vertical transitions. We show how, upon choosing a suitable reaction coordinate, the effective finite-temperature equilibrium properties can be obtained for the ground- and excited-surfaces from the potential of mean force (PMF). An extension of the recent multiple range random-walk method is used to calculate the PMF over continuous intervals of distances. The absorption spectra calculated using this single-coordinate description are found to be in good agreement with the spectra obtained from high-statistics Monte Carlo data, in various situations. For CaAr$_{13}$, we compare the performances of two different choices of the reaction coordinate. For CaAr_37, the method is seen to be accurate enough to distinguish between different low-energy structures. Finally, the idea of casting the initial many-body problem into a single degree of freedom problem is tested on the spectroscopy of calcium in bulk solid argon.
Calvo Fabian
Mestdagh J. M.
Spiegelman Fernand
No associations
LandOfFree
Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-259703