New insight on C-H resonances in the simple hydrocarbons

Ping Zhu; Jingchang Tang; Song Cao

doi:10.1016/S0368-2048(03)00013-6

New insight on C-H resonances in the simple hydrocarbons

Ping Zhu, Jingchang Tang, Song Cao

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Abstract

We have made the theoretical calculation on the near edge X-ray absorption fine structure (NEXAFS) of C₂H₂, C₂H₄ and C₂H₆ by using the multiple-scattering cluster (MSC) method. The calculation reveals that the maximums of the carbon-hydrogen resonances (σ*_C-H) appear in higher energy regions than those assigned before. Two σ*_C-H resonances are observed for C₂H₄. Their orbital symmetries are on the molecular plane. The σ*_C-H resonance of C₂H₆ overlaps with its σ*_C-C one. The electronic structures of the three hydrocarbons have been studied by applying a discrete variational (DV)-Xα calculation. The energy positions and orbital symmetries of the C-H resonances in the NEXAFS are clearly demonstrated.

Original language	English
Pages (from-to)	27-33
Number of pages	7
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	129
Issue number	1
DOIs	https://doi.org/10.1016/S0368-2048(03)00013-6
State	Published - Mar 2003

Keywords

C-H resonances
DV-Xα calculation
MSC method
NEXAFS

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10.1016/S0368-2048(03)00013-6

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@article{196efe39ca3c48ec9c1f3303e987e364,

title = "New insight on C-H resonances in the simple hydrocarbons",

abstract = "We have made the theoretical calculation on the near edge X-ray absorption fine structure (NEXAFS) of C2H2, C2H4 and C2H6 by using the multiple-scattering cluster (MSC) method. The calculation reveals that the maximums of the carbon-hydrogen resonances (σ*C-H) appear in higher energy regions than those assigned before. Two σ*C-H resonances are observed for C2H4. Their orbital symmetries are on the molecular plane. The σ*C-H resonance of C2H6 overlaps with its σ*C-C one. The electronic structures of the three hydrocarbons have been studied by applying a discrete variational (DV)-Xα calculation. The energy positions and orbital symmetries of the C-H resonances in the NEXAFS are clearly demonstrated.",

keywords = "C-H resonances, DV-Xα calculation, MSC method, NEXAFS",

author = "Ping Zhu and Jingchang Tang and Song Cao",

note = "Funding Information: This work was supported by the National Natural Science Foundation of China, grant no. 10274068. One of us (P. Zhu) gratefully acknowledges the fellowship of the Japan Society for the Promotion of Science.",

year = "2003",

month = mar,

doi = "10.1016/S0368-2048(03)00013-6",

language = "English",

volume = "129",

pages = "27--33",

journal = "Journal of Electron Spectroscopy and Related Phenomena",

issn = "0368-2048",

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TY - JOUR

T1 - New insight on C-H resonances in the simple hydrocarbons

AU - Zhu, Ping

AU - Tang, Jingchang

AU - Cao, Song

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China, grant no. 10274068. One of us (P. Zhu) gratefully acknowledges the fellowship of the Japan Society for the Promotion of Science.

PY - 2003/3

Y1 - 2003/3

N2 - We have made the theoretical calculation on the near edge X-ray absorption fine structure (NEXAFS) of C2H2, C2H4 and C2H6 by using the multiple-scattering cluster (MSC) method. The calculation reveals that the maximums of the carbon-hydrogen resonances (σ*C-H) appear in higher energy regions than those assigned before. Two σ*C-H resonances are observed for C2H4. Their orbital symmetries are on the molecular plane. The σ*C-H resonance of C2H6 overlaps with its σ*C-C one. The electronic structures of the three hydrocarbons have been studied by applying a discrete variational (DV)-Xα calculation. The energy positions and orbital symmetries of the C-H resonances in the NEXAFS are clearly demonstrated.

AB - We have made the theoretical calculation on the near edge X-ray absorption fine structure (NEXAFS) of C2H2, C2H4 and C2H6 by using the multiple-scattering cluster (MSC) method. The calculation reveals that the maximums of the carbon-hydrogen resonances (σ*C-H) appear in higher energy regions than those assigned before. Two σ*C-H resonances are observed for C2H4. Their orbital symmetries are on the molecular plane. The σ*C-H resonance of C2H6 overlaps with its σ*C-C one. The electronic structures of the three hydrocarbons have been studied by applying a discrete variational (DV)-Xα calculation. The energy positions and orbital symmetries of the C-H resonances in the NEXAFS are clearly demonstrated.

KW - C-H resonances

KW - DV-Xα calculation

KW - MSC method

KW - NEXAFS

UR - http://www.scopus.com/inward/record.url?scp=0037349758&partnerID=8YFLogxK

U2 - 10.1016/S0368-2048(03)00013-6

DO - 10.1016/S0368-2048(03)00013-6

M3 - Article

AN - SCOPUS:0037349758

SN - 0368-2048

VL - 129

SP - 27

EP - 33

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

IS - 1

ER -

New insight on C-H resonances in the simple hydrocarbons

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