Theoretical study of the insertion reactions of aluminum with H2O, NH3, HCl, and Cl-2

• Stationary points on the potential energy surfaces describing the reactions between Al and H2O, NH3, HCl, and Cl-2 respectively, have been optimized at the ab initio MP2 and QCISD levels as well as by density functional theory (DFT) using the B3LYP functi

Keyword

MOLECULAR-ORBITAL METHODS; DENSITY-FUNCTIONAL THEORY; ELECTRON-SPIN-RESONANCE; GAUSSIAN-BASIS SETS; EXCHANGE-ENERGY; AL ATOMS; APPROXIMATION; ALGORITHM; ELEMENTS; HALOH

Publication and Content Type

vet (subject category)

art (subject category)