Density functional study of polycarbon sulfides CnS (n = 2−9)

摘要: Abstract Density functional theory calculations are presented for linear polycarbon sulfides C n S ( = 2−9). Good agreements obtained between the computed properties of ground state these molecules and experimental observations. The BLYP/6–311G ∗ or BLYP/6–311 + G methods give stretching frequencies 3 that in better agreement than corerlated ab initio methods. Calculated results also larger clusters ⩾ 4), which only fragmentary information is available. alternating pattern ν 1 frequency related to variations strength active bonds with respect cluster size.