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The ab initio quantum chemical calculation of MgH+ and Mg 2 H+
Author(s) -
HongLin Liu,
NianYi Chen,
DingGuo Dai,
GuoDong Hua
Publication year - 1984
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19840020206
Subject(s) - chemistry , ab initio , quantum chemical , bond length , basis set , potential energy surface , stability (learning theory) , computational chemistry , quantum , ion , ab initio quantum chemistry methods , wave function , bond energy , potential energy , atomic physics , molecular physics , molecule , density functional theory , quantum mechanics , physics , organic chemistry , machine learning , computer science
The potential energy curve of MgH+ and the potential energy surface of Mg 2 H+ are calculated by quantum chemical ab initio SCF MO method with STO‐3G basis set. The electronic wave functions and populations are obtained. The eqilibrium internuclear distance of MgH+ is 1.60 Å. There are two possible configurations of Mg 2 H+: C ∞ cand D ∞ h. The former is (Mg‐Mg‐H)+, with bond length r M g ‐M g = 2.41Å and r M g ‐H =1.63Å. The latter is (Mg‐H‐Mg)+, with bond length r M g ‐H = 1.73Å. The cause of the stability of these species is discussed. The result of calculation about the bond length of MgH+ agrees reasonably well with experimental value. The conclusion about the stability of (Mg‐Mg‐H)+ ion supports the hypothesis proposed by Porter, based on thermodynamical calculation.
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