Ab initio calculations of amidosulfurous acid, H2NSO2H
作者： J. Catalan , J.L.G. De Paz , J. Elguero , I. Rozas
DOI: 10.1016/0166-1280(88)80154-4
关键词: Double bond 、 Lone pair 、 Chemistry 、 Basis (linear algebra) 、 Atomic orbital 、 Distribution (mathematics) 、 Computational chemistry 、 Molecule 、 Ab initio quantum chemistry methods 、 Ylide
摘要: Abstract Four different basis sets, i.e. minimal, split-valence, without and with d functions (STO-3G, 4-31G, STO-3G* 6-31G*) have been used to determine the unknown molecular structure of amidosulfurous acid. Boys' localized orbitals provide a picture electronic distribution, particularly useful for this kind molecule so many lone pairs. Without functions, calculation leads an ylide picture, whereas inclusion provides description in terms S O double bond.
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