Low-lying electronic structure of triangular cobaltite

Electronic structure with spin orbit calculations of the low-lying electronic states of the molecule YS

Low-lying electronic states of cyclopentadienone.

We report a combined experimental and theoretical study of the low-lying electronic states of cyclopentadienone (C5H4O). The cyclopentadienone anion (C5H4O(-)) was generated in the gas phase via reaction of atomic oxygen radical anions (O(-)) with cyclopentanone (C5H8O). Photoelectron imaging was used to gain access to the first three electronic states of C5H4O, including the X (1)A1 ground sta...

A Theoretical Investigation of the Low Lying Electronic Structure of Poly(p-phenylene Vinylene)

The two-state molecular orbital model of the one-dimensional phenyl-based semiconductors is applied to poly(para-phenylene vinylene). The energies of the low-lying excited states are calculated using the density matrix renormalization group method. Calculations of both the exciton size and the charge gap show that there are both 1B− u and 1 A + g excitonic levels below the band threshold. The e...

Low - Lying Electronic States of HCF - and HCF

The ground (lA’) and low-lying excited states (lA”, 3A”) of HCF and the ground (zA’’) and excited (2A’) states of HCFare examined via ab initio quantum-chemical methods. The anion is found t o be stable relative to HCF by at least 21.7 kcal/mol. The 2A” 2 A electronic transition in HCFis predicted to occur at 18 700 cm-l which is at higher energy than the (observed) corresponding transition (lA...

Theoretical study on low-lying electronic states of NiH2.

The low-lying electronic states of the NiH2 molecule were investigated by using the MCQDPT2 method. In order to accurately describe the strong correlation derived from the nickel 3d9 super-configuration, a set of diffuse secondary 3d' orbitals were included in the active space, yielding a large active space of 12 electrons in 13 orbitals. It is shown that the absolute minimum energy configurati...