β Scribed by Lida Latifzadeh; K. Balasubramanian
No coin nor oath required. For personal study only.
The potential energy curves of 2 1 electronic states of SbF and spectroscopic properties of bound states among these have been computed using the complete active space self-consistent field (CASSCF) followed by first-and second-order configuration interaction (FOCI, SOCI) and multireference singles and doubles configuration interaction (MRSDCI) methods. The computed results are in good agreement with the observed values for six states, while the properties of four other states have been computed which are yet to be observed. ' The major authors of ALCHEMY11 are B. Liu, B. Lengsfield and M. Yoshimine.
π SIMILAR VOLUMES
Ab initio calculations for the electronic states of (RbF)+ ionic excimer arising from the Rb+ +F, Rbzf + F-, Rb++F\*, and Rb+F+ separated states are reported. The emission at 130 nm is shown to correspond to the transition between the ionic 2 'Z+ and 1 \*C+ states which was estimated to occur at 124
## Abstract DFT calculations were carried out to study heme complexes with diatomic ligand (CO, NO, or O~2~) and __trans__βimidazole ligand. The optimized electronic ground states of CO, NO, and O~2~ adducts are singlet, doublet, and openβshell singlet, respectively. For O~2~ adduct, the openβshell