Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study
Keywords: پلی اتیلن با چگالی بالا; BCP; bond critical point; DFT; density functional theory; FMO; frontier molecular orbital; HDPE; high-density polyethylene; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; NBO; natural bond orbital; NNN; next-nearest-n