DOI: 10.1063/1.1682531. Multiple scattering method based on overlapping atomic spheres with application to the TCNQ molecule

Multiple scattering method based on overlapping atomic spheres with application to the TCNQ molecule

10.1063/1.1682531

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The theoretical foundation of the self-consistent statistical exchange (X α) multiple scattering method based on overlapping atomic spheres is presented. After discussing the principal assumptions and approximations, the theory is illustrated by a study of the electronic structure of the TCNQ molecule. Satisfactory results are obtained for the energy level structure and electronic charge distribution if the atomic sphere radii are chosen in accordance with the following guidelines: (a) the calculated first ionization energy should agree with experiment; and (b) the calculated virial coefficient should be equal to −2. The present work suggests that the overlapping sphere model can be used to obtain realistic electronic structures for large planar organic molecules as well as for arrays of such molecules.

Bibliography

Herman, F., Williams, A. R., & Johnson, K. H. (1974). Multiple scattering method based on overlapping atomic spheres with application to the TCNQ molecule. The Journal of Chemical Physics, 61(9), 3508â3522.

Authors 3

Frank Herman (first)
Arthur R. Williams (additional)
Keith H. Johnson (additional)

References 45 Referenced 152

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{'key': '2024020912154793500_r6'}
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{'key': '2024020912154793500_r18'}
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 4:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:07 a.m.)
Indexed	1 year ago (Aug. 2, 2024, 9:13 a.m.)
Issued	50 years, 9 months ago (Nov. 1, 1974)
Published	50 years, 9 months ago (Nov. 1, 1974)
Published Print	50 years, 9 months ago (Nov. 1, 1974)

Funders 0

None

BibTeX

@article{Herman_1974, title={Multiple scattering method based on overlapping atomic spheres with application to the TCNQ molecule}, volume={61}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1682531}, DOI={10.1063/1.1682531}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Herman, Frank and Williams, Arthur R. and Johnson, Keith H.}, year={1974}, month=nov, pages={3508–3522} }

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