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On the nature of LiH2

✍ Scribed by Pavel Hobza; Paul von Ragué Schleyer

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
333 KB
Volume
105
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio theory at the MP2/6-311G<2d.2p) level indicates the groundstate Li..H~ complex to be only a very weakly bound (-13 kcal/moJ) van der Waals species. A much larger binding energy of 16.4 kcal/mol was found for the excitedstate (2B2) Li*H, complex. Whereas there was agreement with experiment for IP(LI) (123 4 versus 124.4 kcal/mol), for the Li *S-*P separation (42.4 versus 44.6 kcal/mof). and for the binding energy of I_I+...H, (==5.6 kcal/mol), theoretical

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