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Density Functional Theory (DFT) studies on the ground state of NO 3 ( 2 A′ 2 ) radical and the first triplet state of NO 3 + cation
Author(s) -
XiaoYan Cao,
GongYi Hong,
DianXun Wang,
LeMin Li,
GuangXian Xu
Publication year - 2000
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20000180302
Subject(s) - chemistry , ground state , density functional theory , triplet state , symmetry (geometry) , state (computer science) , radical ion , computational chemistry , ionization energy , atomic physics , ion , molecular physics , ionization , molecule , physics , geometry , mathematics , organic chemistry , algorithm , computer science
Density Functional Theory (DFT) studies on the ground states ( 2 A′ 2 ) of NO 3 radical and on die ground state ( 1 A′ ; 1 ) and the first triplet state ( 3 E″ ) of NO 3 + cation provide an unambiguous prediction about their geometrical structure: the ground states of both NO 3 radical and NO 3 + cation have D 3h symmetry and the geometrical configuration of me first triplet state 3 E ″ of NO 3 + cation has C 2v symmetry. It is shown that as for as the ionization energy calculations on NO 3 radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange‐correlation energy are included during self‐consistent iterations or they are included as perturbations after the self‐consistent iterations.