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Theoretical investigation of the Na + + H 2 system. I. Ab initio calculations including electron correlations of potential energy hypersurface
Author(s) -
Jeziorek Danuta,
Żurawski Bronisław
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280211
Subject(s) - hypersurface , ab initio , electronic correlation , atomic physics , ab initio quantum chemistry methods , chemistry , basis set , gaussian , electron , physics , molecular physics , computational chemistry , molecule , quantum mechanics , mathematics , mathematical analysis , density functional theory , organic chemistry
Abstract An ab initio investigation of the potential energy hypersurfaces of the Na + /H 2 system is presented. The calculations have been performed on SCF level and with the inclusion of correlation effects by means of the CEPA‐PNO , IEPA‐PNO , and PNO‐CI methods. The basis set consists of gaussian lobes (12 s , 8 p , d ) on Na and (8 s , p ) on H. The distance of the Na nucleus to the midpoint of H 2 was varied between 0.0 and 10 bohrs, whereas the region of HH distances considered was 0.5 to 10 bohrs. The angular dependence of the hypersurface was investigated as well. The system Na + /H 2 has an absolute energy minimum for C 2 v geometry at R equal approximately 5.0 bohrs and r HH = 1.40 bohrs.