DOI: 10.1063/1.443093. Dynamics of liquid state chemical reactions: <i>R</i>-dependent correlation functions for I.+I. in CCl4

Dynamics of liquid state chemical reactions: R-dependent correlation functions for I.+I. in CCl4

10.1063/1.443093

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Reagent configuration dependent solvent correlation functions, which are required for implementation of the MTGLE approach [S. A. Adelman, J. Chem. Phys. 73, 3145 (1980)] to problems in liquid state chemical reaction dynamics, are calculated via the molecular dynamics (MD) method for a Lennard-Jones system designed to simulate two interacting iodine atoms dissolved in liquid carbon tetrachloride. For this case, the correlation functions depend only on the iodine–iodine internuclear separation R. The R-dependence of the correlation functions, and related computed quantities of the MTGLE parameters, is found to be governed mainly by excluded volume effects arising from ’’squeeze-out’’ of solvent molecules from the region between the iodine atoms. Additional calculations designed to test approximations in the theory and simplifications, like use of small box-sizes and the superposition approximation, are also presented.

Bibliography

Brooks, C. L., & Adelman, S. A. (1982). Dynamics of liquid state chemical reactions: R-dependent correlation functions for I.+I. in CCl4. The Journal of Chemical Physics, 76(2), 1007â1023.

Authors 2

C. L. Brooks (first)
S. A. Adelman (additional)

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 6:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:37 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:57 a.m.)
Issued	43 years, 7 months ago (Jan. 15, 1982)
Published	43 years, 7 months ago (Jan. 15, 1982)
Published Print	43 years, 7 months ago (Jan. 15, 1982)

Funders 0

None

BibTeX

@article{Brooks_1982, title={Dynamics of liquid state chemical reactions: R-dependent correlation functions for I.+I. in CCl4}, volume={76}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.443093}, DOI={10.1063/1.443093}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brooks, C. L. and Adelman, S. A.}, year={1982}, month=jan, pages={1007–1023} }

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