Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6

Delano P. Chong, Ching Han Hu

研究成果: Article

21 引文 (Scopus)

摘要

The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis.

原文English
頁(從 - 到)8950-8956
頁數7
期刊Journal of Chemical Physics
108
發行號21
DOIs
出版狀態Published - 1998 六月 1

指紋

Binding energy
chemical analysis
Isomers
x ray spectroscopy
Density functional theory
isomers
binding energy
photoelectron spectroscopy
valence
gradients
Electrons
Photoelectron spectroscopy
electrons
X rays
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

引用此文

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AB - The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis.

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