One-Electron Electron−Molecule Potentials Consistent with ab Initio Møller−Plesset Theory†
نویسندگان
چکیده
منابع مشابه
One-electron electron-molecule potentials consistent with ab initio Møller-Plesset theory.
Ab initio electronic structure methods such as Møller-Plesset (MP) theory can be used to compute electron affinities (EAs) of molecules or clusters of molecules to reasonable accuracy (+/-a few tenths of an electron volt). For systems in which an electron is bound to a closed-shell neutral in a manner that primarily localizes the excess electron exterior to most of the electron density of the n...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2010
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp1006445