Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy

• The geometric structure, the proton isotropic hyperfine coupling constants and temperature dependence of the isotropic hyperfine coupling constants have been investigated for the silacyclobutane radical cation using Moller-Plesset perturbation theory to s

Keyword

MOLECULAR-ORBITAL METHODS; HYPERFINE COUPLING-CONSTANTS; GAUSSIAN-BASIS SETS; CONFIGURATION-INTERACTION; ESR EVIDENCE; METHYL; ENERGIES; ELEMENTS; ABINITIO

Publication and Content Type

vet (subject category)

art (subject category)