A DFT study on the mono lithium and sodi
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Tareq Irshaidat
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Article
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2009
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Elsevier Science
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French
β 194 KB
This computational organic chemistry study presents results based on density functional theory at the B3LYP/6-31G(d) and B3LYP/cc-PVTZ//B3LYP/6-31G(d) levels of theory. Other computational procedures (HF and MP2) are presented for model structures. Three main points were investigated: some of the el