Reparametrization of the Colle–Salvetti formula

We investigate the Colle–Salvetti (CS) formula, the basis of the Lee, Yang and Parr (LYP) correlation functional used in approximate density functional theory. The CS formula is reparametrized using high-accuracy Hartree–Fock (HF) wavefunctions to determine the accuracy of the formula to calculate anions. Fitting to the hydride ion or the two-electron system just prior to electron detachment at the HF level of theory does not, in general, improve the calculated correlation energies using the parameters derived from the CS/LYP method. An analysis of the CS parameters used in the popular LYP functional demonstrates the ingenuity and perhaps fortuitousness of the original formulation by CS.

Resonant Two-Photon Photoelectron Imaging and Adiabatic Detachment Processes from Bound Vibrational Levels of Dipole-Bound States

Anions cannot have Rydberg states, but anions with polar neutral cores can support highly diffuse dipole-bound states (DBSs) as a class of interesting electronic excited states below the electron detachment...

Investigating the Mapping of Chromophore Excitations onto the Electron Detachment Spectrum: Photodissociation Spectroscopy of Iodide Ion-Thiouracil Clusters

Laser photodissociation spectroscopy (3.1-5.7 eV) has been applied iodide complexes of the non-native nucleobases, 2-thiouracil (2-TU), 4-thiouracil (4-TU) and 2,4-Thiouracil (2,4-TU) to probe the excited states and intracluster electron transfer...

Multiple valence electron detachment following Auger decay of inner-shell vacancies in gas-phase DNA

A K-shell vacancy in DNA that is induced by a (therapeutically relevant) soft X-ray of MeV carbon ion, decays by Auger processes accompanied by emission of at least 3 low energy electrons.