Relative energies and strain energies of proposed structures for octaphosphorus

摘要: Phosphorus is known to form a wide range of homoatomic clusters. Known examples that contain the P 8 nucleus are substituted and anionic clusters R 4 , 6 6- . Although neutral naked cluster has never been prepared, there theoretical interest in this molecule recent years. Neutral would be isoelectronic with (CH) hydrocarbons for wich at least 13 structural isomers have prepared. We report results geometry optimized ab initio SCF MO calculations 4-31G * 6-31G basis sets cubane, octabisvalene, cuneane isomeric forms