An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

J. L. Brédas; J. M. André; J. Delhalle

doi:10.1016/0301-0104(80)85173-1

An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

J. L. Brédas^*, J. M. André, J. Delhalle

^*Corresponding author for this work

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Abstract

Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.

Original language	English (US)
Pages (from-to)	109-118
Number of pages	10
Journal	Chemical Physics
Volume	45
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(80)85173-1
State	Published - Jan 1 1980
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0301-0104(80)85173-1

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abstract = "Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.",

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Y1 - 1980/1/1

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AB - Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.

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An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

Abstract

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