Electronic Structure of polyethylene: theory and ESCA measurements

Joseph Delhalle; Jean-Marie André; [No Value] DELHALLE; Jean-Jacques Pireaux; Roland Caudano; Jacques Verbist

doi:10.1063/1.1681079

Electronic Structure of polyethylene: theory and ESCA measurements

Joseph Delhalle, Jean-Marie André, [No Value] DELHALLE, Jean-Jacques Pireaux, Roland Caudano, Jacques Verbist

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Abstract

Theoretical and experimental results for the band structure of polyethylene are presented. Theoretical results are obtained from both semiempirical (CNDO/2 and extended Hückel) and nonempirical methods. The density of states is measured by the ESCA method. An energy gap of 7.5 ± 0.5 eV and a C1s line at 284.6 eV are deduced. Although CNDO/2 results appear to be unreliable, the correlation between theory and observed density of states is found to be very good for extended Hückel and ab initio results.

Original language	English
Pages (from-to)	595-600
Number of pages	6
Journal	The Journal of chemical physics
Volume	60
Issue number	2
DOIs	https://doi.org/10.1063/1.1681079
Publication status	Published - 1974

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10.1063/1.1681079

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title = "Electronic Structure of polyethylene: theory and ESCA measurements",

abstract = "Theoretical and experimental results for the band structure of polyethylene are presented. Theoretical results are obtained from both semiempirical (CNDO/2 and extended H{\"u}ckel) and nonempirical methods. The density of states is measured by the ESCA method. An energy gap of 7.5 ± 0.5 eV and a C1s line at 284.6 eV are deduced. Although CNDO/2 results appear to be unreliable, the correlation between theory and observed density of states is found to be very good for extended H{\"u}ckel and ab initio results.",

author = "Joseph Delhalle and Jean-Marie Andr{\'e} and DELHALLE, {[No Value]} and Jean-Jacques Pireaux and Roland Caudano and Jacques Verbist",

year = "1974",

doi = "10.1063/1.1681079",

language = "English",

volume = "60",

pages = "595--600",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American institute of physics",

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T1 - Electronic Structure of polyethylene

T2 - theory and ESCA measurements

AU - Delhalle, Joseph

AU - André, Jean-Marie

AU - DELHALLE, [No Value]

AU - Pireaux, Jean-Jacques

AU - Caudano, Roland

AU - Verbist, Jacques

PY - 1974

Y1 - 1974

N2 - Theoretical and experimental results for the band structure of polyethylene are presented. Theoretical results are obtained from both semiempirical (CNDO/2 and extended Hückel) and nonempirical methods. The density of states is measured by the ESCA method. An energy gap of 7.5 ± 0.5 eV and a C1s line at 284.6 eV are deduced. Although CNDO/2 results appear to be unreliable, the correlation between theory and observed density of states is found to be very good for extended Hückel and ab initio results.

AB - Theoretical and experimental results for the band structure of polyethylene are presented. Theoretical results are obtained from both semiempirical (CNDO/2 and extended Hückel) and nonempirical methods. The density of states is measured by the ESCA method. An energy gap of 7.5 ± 0.5 eV and a C1s line at 284.6 eV are deduced. Although CNDO/2 results appear to be unreliable, the correlation between theory and observed density of states is found to be very good for extended Hückel and ab initio results.

U2 - 10.1063/1.1681079

DO - 10.1063/1.1681079

M3 - Article

SN - 0021-9606

VL - 60

SP - 595

EP - 600

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 2

ER -

Electronic Structure of polyethylene: theory and ESCA measurements

Abstract

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