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A quantum‐chemical study of the LiH + LiH⋅ − ⇄ LiH 2 − + Li⋅ reaction
Author(s) -
Hess B. Andes,
Zahradník R.
Publication year - 1991
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.560400507
Subject(s) - chemistry , exothermic reaction , quantum chemical , ion , atomic physics , analytical chemistry (journal) , molecule , physics , organic chemistry
Parts of the potential energy surface of the title process and related processes have been investigated at the SCF /6‐31 G **, SCF /6‐31++ G **, and MP 2/6‐31++ G ** levels. The investigated reaction is exothermic (−6.23 kcal/mol, MP 4/6‐31++ G **// MP 2/6–31++G** level, ZPE included): A linear intermediate radical anion, LiHLiH⋅−, is significantly stabilized with respect to LiH + LiH⋅− (−38.74 kcal/mol, the same level as above). The BSSE at MP 2/6–31++ G **// MP 2/6–31++ G ** amounts to 1.8 kcal/mol. The title process seems to be suitable for experimental study in molecular beams.