[[abstract]]The 1s → π* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). A scaling procedure based on Clementi and Raimondi's rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s → π* excitations eneergies and experimental values is only 0.16 eV. Singlet-triplet splittings of C 1s → π* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental obse...
Author Institution: Department of Chemistry, Yale UniversityWhen dealing with non-closed shell state...
[[abstract]]Density functional theory and the unrestricted generalized transition state (uGTS) model...
Author Institution: Department of Chemistry, Yale UniversityWhen dealing with non-closed shell state...
Electronic energies and densities corresponding to various inner-shell transitions have been calcula...
[[abstract]]A scaling procedure based on Clementi and Raimondi's rules for atomic screening was prop...
[[abstract]]Our recent procedure of the unrestricted generalized transition state (uGTS) model for d...
This thesis is concerned with the application, development, and assessment of computational approach...
This thesis is concerned with the application, development, and assessment of computational approach...
We examine in depth the functional dependence of computed core-electron binding and excitation energ...
This thesis is concerned with the application, development, and assessment of computational approach...
We examine in depth the functional dependence of computed core-electron binding and excitation energ...
We examine in depth the functional dependence of computed core-electron binding and excitation energ...
Electron impact and electron spectroscopic techniques provide many useful tools for the examination ...
Electron impact and electron spectroscopic techniques provide many useful tools for the examination ...
Author Institution: Department of Chemistry and Radiation Laboratory, University of Notre DamePhotoe...
Author Institution: Department of Chemistry, Yale UniversityWhen dealing with non-closed shell state...
[[abstract]]Density functional theory and the unrestricted generalized transition state (uGTS) model...
Author Institution: Department of Chemistry, Yale UniversityWhen dealing with non-closed shell state...
Electronic energies and densities corresponding to various inner-shell transitions have been calcula...
[[abstract]]A scaling procedure based on Clementi and Raimondi's rules for atomic screening was prop...
[[abstract]]Our recent procedure of the unrestricted generalized transition state (uGTS) model for d...
This thesis is concerned with the application, development, and assessment of computational approach...
This thesis is concerned with the application, development, and assessment of computational approach...
We examine in depth the functional dependence of computed core-electron binding and excitation energ...
This thesis is concerned with the application, development, and assessment of computational approach...
We examine in depth the functional dependence of computed core-electron binding and excitation energ...
We examine in depth the functional dependence of computed core-electron binding and excitation energ...
Electron impact and electron spectroscopic techniques provide many useful tools for the examination ...
Electron impact and electron spectroscopic techniques provide many useful tools for the examination ...
Author Institution: Department of Chemistry and Radiation Laboratory, University of Notre DamePhotoe...
Author Institution: Department of Chemistry, Yale UniversityWhen dealing with non-closed shell state...
[[abstract]]Density functional theory and the unrestricted generalized transition state (uGTS) model...
Author Institution: Department of Chemistry, Yale UniversityWhen dealing with non-closed shell state...