Electronic states of Yn (n=2–4)

Publisher Website
Google Scholar
Abstract
We compute the geometries and energy separations of several electronic states of Y n (n=2–4). The complete‐active‐space self‐consistent‐field (CASSCF) followed by multireference singles+doubles configuration interaction (MRSDCI) calculations which included up to 2.6 million configurations are made in this study. We find two nearly degenerate states, namely, 3 T 1 and 1 A 1 of tetrahedral geometry, as candidates for the ground state of Y4. The Y–Y bond lengths are computed as 3.41 and 3.42 Å for 3 T 1 and 1 A 1 states, respectively. The electronic states with the rhombus structures are found to be ≥0.34 eV above the tetrahedral ground state for Y4. We found two nearly degenerate electronic states with D 3h geometries as candidates for the ground state of Y3 (2 A ‘ 2 and 2 A ’ 1). Two electronic states of Y2, namely, 5Σ u − and 1Σ g + (short R) are also studied.

This publication has 27 references indexed in Scilit: