Pseudopotentials for second row atoms. Abinitio molecular calculations on PH3, H2S, and HCl
نویسندگان
چکیده
منابع مشابه
Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the firstand secondrow atoms. The ab initio study involves basis sets of spdfgh and spdfghi quality, extrapolations to the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and full CI electron correlation methods. Scalar relativistic and spin-orbit coupling effects wer...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1985
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v85-318