dorsal/arxiv
View SchemaTheoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics
| Authors | F. Calvo, F. Spiegelman, J. M. Mestdagh |
|---|---|
| Categories | |
| ArXiv ID | physics/0212064 |
| URL | https://arxiv.org/abs/physics/0212064 |
| DOI | 10.1063/1.1566952 |
Abstract
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.
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"abstract": "The absorption spectroscopy of calcium-doped argon clusters is described in\nterms of an effective diatomics molecule Ca-(Ar_n), in the framework of\nsemiclassical vertical transitions. We show how, upon choosing a suitable\nreaction coordinate, the effective finite-temperature equilibrium properties\ncan be obtained for the ground- and excited-surfaces from the potential of mean\nforce (PMF). An extension of the recent multiple range random-walk method is\nused to calculate the PMF over continuous intervals of distances. The\nabsorption spectra calculated using this single-coordinate description are\nfound to be in good agreement with the spectra obtained from high-statistics\nMonte Carlo data, in various situations. For CaAr$_{13}$, we compare the\nperformances of two different choices of the reaction coordinate. For CaAr_37,\nthe method is seen to be accurate enough to distinguish between different\nlow-energy structures. Finally, the idea of casting the initial many-body\nproblem into a single degree of freedom problem is tested on the spectroscopy\nof calcium in bulk solid argon.",
"arxiv_id": "physics/0212064",
"authors": [
"F. Calvo",
"F. Spiegelman",
"J. M. Mestdagh"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1063/1.1566952",
"title": "Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics",
"url": "https://arxiv.org/abs/physics/0212064"
},
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