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Computing Finite Semigroups, I: The First Row

✍ Scribed by Pierre Antoine Grillet


Publisher
Springer
Year
2007
Tongue
English
Weight
308 KB
Volume
74
Category
Article
ISSN
0037-1912

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## Abstract __Ab initio__ calculations have been performed on selected first‐row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMO'S) were computed and analysed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components