The low-lying singlet electronic excited states of ZrO2: A symmetry adapted cluster–configuration interaction (SAC–CI) study

Abstract

Please cite this article as: Y-C. Chou, The low-lying singlet electronic excited states of ZrO 2 : A symmetry adapted cluster-configuration interaction (SAC-CI) study, Computational & Theoretical Chemistry (2015), doi: http:// dx. AbstractThe ground electronic state [X 1 A 1 (S 0 )] and nine low-lying singlet excited states 3 1 B 2 (S 8 ) states] of ZrO 2 were studied using SAC-CI theory. The geometries of the nine electronic excited states were optimized at the SAC-CI/def2-SVP, SAC-CI/def2-SVPD, and SAC-CI/LANL2TZ(f) levels. The vertical excitation energies and adiabatic excitation energies of the selected electronic excited states were calculated by single-point calculations at the SAC-CI/def2-TZVPPD and SAC-CI/LANL2TZ(f) levels. Stable C 2v structures for the 1 1 B

Simulation of the photodetachment spectrum of HHfO− using coupled-cluster calculations

“…-.This investigation is one of numerous, recent computational and/or spectroscopic studies 2,3,4,5,6,7,8,9,10 published on the group IVB transition metal (Ti, Zr and Hf) oxides, which have important industrial and technological applications, notably in catalytic processes, and the nuclear and electronics industries (see references 1 to 10, and references therein).…”