The reaction between aluminium and dimethyl ether - Comparative study of density functional theory and EPR results

• Stationary points on the surface describing the reaction between aluminium and dimethyl ether (DME) have been located using density functional theory at the B3LYP level with a 6-31G(d,p) basis set. Hyperfine coupling constants (HFCC) of Al and the proton

Keyword

ELECTRON-SPIN-RESONANCE; MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; ATOM-ETHYLENE; COMPLEX; APPROXIMATION; EXCHANGE; ELEMENTS; ENERGY; BONDS

Publication and Content Type

vet (subject category)

art (subject category)