DOI: 10.1063/1.467892. The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations

The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations

10.1063/1.467892

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dipole absorption spectrum of an electron in fluid helium is calculated by the maximum entropy method (MEM) numerical inversion of quantum Monte Carlo data obtained from a path integral Monte Carlo (PIMC) simulation at 309 K at the reduced densities ρ*=0.1, 0.3, 0.5, 0.7, and 0.9. Our results agree with the RISM-polaron theory results of Nichols and Chandler [A. L. Nichols III and D. Chandler, J. Chem. Phys. 87, 6671 (1987)] and the grid wave function calculation of Coker and Berne [D. F. Coker and B. J. Berne, J. Chem. Phys. 89, 2128 (1988)]. The method generated the expected long high frequency tail and the low density zero-frequency intensity caused by high conductivity. The method has also been tested by comparing the MEM absorption spectrum to the analytical spectrum of an electron confined in a spherical cavity of fluctuating radius, a model for a solvated electron in a localized state.

Bibliography

Gallicchio, E., & Berne, B. J. (1994). The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations. The Journal of Chemical Physics, 101(11), 9909â9918.

Authors 2

E. Gallicchio (first)
B. J. Berne (additional)

References 31 Referenced 78

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:05 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:41 a.m.)
Issued	30 years, 8 months ago (Dec. 1, 1994)
Published	30 years, 8 months ago (Dec. 1, 1994)
Published Print	30 years, 8 months ago (Dec. 1, 1994)

Funders 0

None

BibTeX

@article{Gallicchio_1994, title={The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations}, volume={101}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.467892}, DOI={10.1063/1.467892}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gallicchio, E. and Berne, B. J.}, year={1994}, month=dec, pages={9909–9918} }

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