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Application of The Xα and PM3 Methods to Chloromethanes: Ionization Potentials and Electron Affinities
Author(s) -
Lu YuhJy,
Chao Jeng ShiowYau
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200002
Subject(s) - chemistry , ionization , affinities , electron affinity (data page) , ionization energy , electron , scattering , electron scattering , electron ionization , atomic physics , spectral line , computational chemistry , molecule , ion , stereochemistry , organic chemistry , quantum mechanics , physics
Abstract The resonance energies for attachment of an electron to the chloromethanes and the ionization potentials of the chloromethanes were studied both by the multiple scattering Xα‐SCF method and by the PM3 method. An external positively charged Watson sphere is used to stabilize the resonances in the Xα method. The calculated results provide support for the assignment of the features observed in the electron transmission spectra of the chloromethanes.