Electron momentum spectroscopy of NF₃

Abstract

The electronic structure of nitrogen trifluoride was investigated by combining the high-resolution electron momentum spectroscopy with the high-level calculations. The experimental binding energy spectra and the momentum distributions of each orbital were compared with the results of Hartree-Fock, density functional theory (DFT), and symmetry-adaptedcluster configuration-interaction (SAC-CI) methods. SAC-CI and DFT-B3LYP with the aug-cc-pVTZ basis set can well reproduce the binding energy spectra and the observed momentum distributions of the valence orbitals except 1a 2 and 4e orbitals. It was found that the calculated momentum distributions using DFT-B3LYP are even better than those using the high-level SAC-CI method.

Discovery of Natural Multitarget Xanthine Oxidase Inhibitors for Therapeutic Hyperuricemia Using Virtual Screening, Network Pharmacology and in vitro Experimental Verification

“…ADMET property prediction, 4. stability verification, 5. in vitro experimental verification”. (The authors have cited additional references within the Supporting Information [14–41] …”