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MRD‐CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment
Author(s) -
Roszak S.,
Hariharan P. C.,
Kaufman Joyce J.,
Koski W. S.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110910
Subject(s) - fragment (logic) , affinities , ab initio , proton , basis set , proton affinity , computational chemistry , chemistry , ab initio quantum chemistry methods , molecule , physics , stereochemistry , density functional theory , mathematics , nuclear physics , algorithm , organic chemistry , ion , protonation
The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.