DOI: 10.1063/1.442165. Semiempirical potential surfaces for the alkali

Semiempirical potential surfaces for the alkali–halogen molecule reactions

10.1063/1.442165

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Potential surfaces for the alkali (Li,Na,K,Rb), halogen–molecule (F2,Cl2,Br2,I2) reactions are presented. The surfaces are constructed by a semiempirical method based on valence bond formalism developed previously by the authors. The method, contrary to diatomics in molecules, uses as input only the ground diatomic potentials. A simplified one-covalent–two-ionic configuration model is used to produce the three lowest adiabatic surfaces. Alternatively, the separate covalent ionic and off-diagonal terms, which are useful to charge exchange colisions, can be given. Comparison with ab initio results for the Li+F2 are very encouraging. All surfaces are found to have wells in the T-shape configuration and except for the F2 case, to have a barrier of a few kcal/mol in the entrance channel. The barrier is minimal in the collinear geometries. The effect of a collinear transition state and a T-shape well is shown to lead to a systematic change in the differential cross sections of the K+X2 and Rb+X2 reactions, as the halogen molecule becomes heavier.

Bibliography

Zeiri, Y., & Shapiro, M. (1981). Semiempirical potential surfaces for the alkaliâhalogen molecule reactions. The Journal of Chemical Physics, 75(3), 1170â1178.

Authors 2

Y. Zeiri (first)
M. Shapiro (additional)

References 41 Referenced 17

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:03 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:50 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 10:39 p.m.)
Issued	44 years, 1 month ago (Aug. 1, 1981)
Published	44 years, 1 month ago (Aug. 1, 1981)
Published Print	44 years, 1 month ago (Aug. 1, 1981)

Funders 0

None

BibTeX

@article{Zeiri_1981, title={Semiempirical potential surfaces for the alkali–halogen molecule reactions}, volume={75}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.442165}, DOI={10.1063/1.442165}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zeiri, Y. and Shapiro, M.}, year={1981}, month=aug, pages={1170–1178} }

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