Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al
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A theoretical study of the possible protonation sites of simple molecules formed by C, N, Si, P, B and Al that present a triple bond between those atoms has been carried out. The calculations performed include MP2 and CCSD(T) methods with the aug-cc-pVTZ basis set. The nature of the protonated species has been analyzed with the Atoms In Molecules methodology.
KeywordsProtonation Ab initio methods Triple bonded molecules Atoms in molecules
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