Ernest R. Davidson

TL;DR: A theoretical study of the origin of the intense satellite structure observed in the carbon (2s) derived region of the X-ray photoelectron spectrum of ethylene is reported in this article.

Abstract: Electron spin resonance (ESR) studies are reported for Al16,17O, Ga16,17O, and In16,17O isolated in neon matrices at 4 K. Except for Al16O, no previous ESR measurements have been reported for these X 2Σ diatomic radicals. The pulsed laser vaporization of the metals in the presence of 16O2 and 17O2 produced high quality ESR spectra of these metal oxide radicals whose nuclear hyperfine interactions (A tensors) were fully resolved for both the metal and oxygen nuclei. An analysis of the experimental spin densities in combination with different types of theoretical calculations provided detailed information concerning the electronic structure trends going down this metal oxide group. Increased p-orbital spin density on oxygen was observed for the heavier metal oxide radicals. Nonrelativistic ab initio calculations with an extended basis set and the UB3LYP method reproduced the trends in the isotropic and dipolar hyperfine interactions. All-electron CI calculations, restricted open-shell Hartree–Fock (ROHF) wa...

TL;DR: In this paper, the electron spin dipole-dipole contribution to zero-field splitting of benzene in its lowest triplet state (3B1u in D6h symmetry) was determined theoretically by ab initio methods.

TL;DR: An ab initio SCF-CI wavefunction for the 2A1 ground state of NO2 has been calculated using a "double zeta plus polarization" quality basis set as discussed by the authors.