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- W2070444673 abstract "Recent measurements of the emission spectrum of phthalocyanine solvated in superfluid helium nanodroplets exhibit a constant 10.3cm−1 splitting of each emission line relative to the absorption spectrum. This splitting has been attributed to two distinct helium environments near the surface of the phthalocyanine molecule. Rigid-body path-integral Monte Carlo provides a means of investigating the origin of the splitting on a detailed microscopic level. Path-integral Monte Carlo simulations of HeN4-phthalocyanine at 0.625K with N ranging from 24 to 150 show two distinct helium configurations. One configuration is commensurate with the molecular substrate and the other is a triangular lattice. We investigate the energetics of these two configurations and use a method for calculating electronic spectral shifts for aromatic molecule-rare-gas clusters due to dispersive interactions to estimate the spectral splitting that would arise from the two helium configurations seen for N=150. The results are in reasonable agreement with the experimentally measured splitting, supporting the existence of two distinct local helium environments near the surface of the molecule in the nanodroplets." @default.
- W2070444673 created "2016-06-24" @default.
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- W2070444673 date "2005-08-01" @default.
- W2070444673 modified "2023-09-27" @default.
- W2070444673 title "Multiple solvation configurations around phthalocyanine in helium droplets" @default.
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- W2070444673 doi "https://doi.org/10.1063/1.1961532" @default.
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