Ground state prediction

Draw just the bonding ir-MO s for the cycloheptatrienyl cation. Draw the energy diagram to show the relative energies of all the MO s, and show which orbitals the electrons would occupy in the ground state. Predict whether this ion is aromatic, antiaromatic, or nonaromatic. 

Substituted phosphinidenes RP are known as important transient species in phosphorus chemistry and can be stabilized through complexation with transition metal compounds [8]. Only a few examples of the direct detection of a free phosphinidene are known [9, 10]. The parent phosphinidene HP, which according to calculations has a triplet ground state (predicted S/T gap 22 kcal mol [9]), is a well-known transient species. The triplet ground state of mesityl-phosphinidene was derived from ESR experiments [10]. So it is no surprise that the comparison between the calculated and experimental IR spectrum of silylphosphinidene (21) also indicates a... 

All values according to transition state predictions given in Ref, 36. The -marked values represent transition state predictions estimated from ground state predictions (see Ref. 36)... 

New forms of radioactivity were reported. Proton emission from ground states, predicted as the simplest decay mode of proton-rich nuclei and long searched for, was observed in 1982 for Lu (81 ms) produced by a heavy-ion reaction (Hofinann et al. 1982). Unusual large nuclear radii were found for some very light nuclei (Tanihata et al. 1985) and later attributed to neutron haloes, e.g., for Li (8.5 ms) to a halo of two neutrons around a i core. Even a new kind of natural radioactivity was discovered in 1984 (Rose and Jones 1984) emission of nuclei fi-om Ra (lid) leading to Discoveries of other rare decay modes involving the emission of a variety of fragments from very heavy nuclei soon followed. 

We have found that the paramagnetism of these complexes is temperature independent as expected for the singlet ground state predicted by the MO theory with M -M bonding. The assignment of the bands in the optical spectrum is complicated because there are three types of transitions possible and these must be sorted out first. The ligand metal charge transfer bands are... 

Hund s first rule the ground state has the highest spin multiplicity the ground state is therefore 2. As we discussed earlier, the 2 ground state predicted by the molecular-orbital theory is consistent with the experimental results, since O2 is paramagnetic to the extent of two unpaired electrons (X = 1). Spectroscopic evidence also confirms the 2 ground state for O2. 

Barthlein, S., Hart, G.L.W., Zunger, A., and Muller, S. (2007) Reinterpreting the Cu-Pd phase diagram based on new ground-state predictions. J. Phys. Condens. Matter, 19, 032201. 

Calculations on diatomic molecules of transition elements have begun. but so far are restricted to the first few elements. A ligand-field theory for these molecules " based on the anticipated transition metal ion configuration (e.g., 3d for Ti + in TiO) was not successful and the configurations including one or two electrons of the transition metal ion must be considered.Cheetham and Barrow ) ground states predicted... 

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