Elsevier, Chemical Physics Letters, (563), p. 97-101
DOI: 10.1016/j.cplett.2013.01.059
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Bond order and valence indices have been calculated by the method of the three-dimensional "fuzzy atoms" analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar "fuzzy atoms" ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.