ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Parts of the potential energy surface of the title process and related processes have been investigated at the SCF/6-31G**, SCF/6-31++G**, and MP2/6-31++G** levels. The investigated reaction is exothermic (-6.23 kcal/mol, MP4/6-31++G**//MP2/6-31++G** level, ZPE included): A linear intermediate radical anion, Li—H—Li—H⋅-, is significantly stabilized with respect to LiH + LiH⋅- (-38.74 kcal/mol, the same level as above). The BSSE at MP2/6-31++G**//MP2/6-31++G** amounts to 1.8 kcal/mol. The title process seems to be suitable for experimental study in molecular beams.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400507
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