DOI: 10.1063/1.471171. Quantum adiabatic umbrella sampling: The excited state free energy surface of an electron-atom pair in solution

Quantum adiabatic umbrella sampling: The excited state free energy surface of an electron-atom pair in solution

10.1063/1.471171

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A quantum umbrella sampling method to generate free energy surfaces for excited-state as well as ground state reactions in solution is presented. The approach is applied to the photodetachment of an electron from aqueous chloride in the lowest excited state channel (corresponding to the lowest charge-transfer-to-solvent state). An activation free energy barrier due to solvent reorganization is identified and discussed.

Bibliography

Borgis, D., & Staib, A. (1996). Quantum adiabatic umbrella sampling: The excited state free energy surface of an electron-atom pair in solution. The Journal of Chemical Physics, 104(12), 4776â4783.

Authors 2

Daniel Borgis (first)
Arnulf Staib (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:56 p.m.)
Indexed	1 year ago (July 24, 2024, 1:53 p.m.)
Issued	29 years, 5 months ago (March 22, 1996)
Published	29 years, 5 months ago (March 22, 1996)
Published Print	29 years, 5 months ago (March 22, 1996)

Funders 0

None

BibTeX

@article{Borgis_1996, title={Quantum adiabatic umbrella sampling: The excited state free energy surface of an electron-atom pair in solution}, volume={104}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.471171}, DOI={10.1063/1.471171}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Borgis, Daniel and Staib, Arnulf}, year={1996}, month=mar, pages={4776–4783} }

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  "URL": "http://dx.doi.org/10.1063/1.471171",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1996,
        3,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1996,
        3,
        22
      ]
    ]
  }
}