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Ab initio MO study of neutral and cationic boron clusters

✍ Scribed by Hiroshi Kato; Koichi Yamashita; Keiji Morokuma


Book ID
107736463
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
295 KB
Volume
190
Category
Article
ISSN
0009-2614

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## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath