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题名: 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
作者: Chong, D. P.;Hu, Ching-Han
贡献者: 化學系
日期: 1998-06
上传时间: 2012-05-03T06:16:27Z
出版者: American Institute of Physics
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. � 1998 American Institute of Physics.
關聯: J. Chem. Phys., 108(21): 8950-8956
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