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Molecular orbital studies on cyclic sulfur clusters: S6S12

✍ Scribed by Krishnan Raghavachari; Celeste McMichael Rohlfing; John Stephen Binkley

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
961 KB
Volume
102
Category
Article
ISSN
0168-1176

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📜 SIMILAR VOLUMES

Semi-empirical molecular orbital calcula
Semi-empirical molecular orbital calculations on the bonding in sulfur compounds I. elemental sulfur, S6 and S8
✍ D.J. Miller; L.C. Cusachs 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 276 KB

The bonding in three elemental sulfur molecules has been investigated using semi-empirical molecular orbital calculations. It has been found that in the three molecules studied (Sg ring. Sg chain, Sg ring) d orbitals are unimportant in the ground state, but pIay a important role in excited states.