HOMO/LIJMO

The three functions f, fk, and refer to an electrophile, a nucleophile, and a radical. They are the sensitivity, to a small change in the number of electrons, of the electron density in the LUMO, in the HOMO, and in a kind of average HOMO/ LIJMO half-occupied orbital. Practical implementations of these condensed Fukui functions are the condensed-to-atom forms of Yang and Mortier [155] ... 

The computed CSC and SCS angles have values of 86.5° and 93.5°, respectively, which compare well with the experimental values discussed in Section 2.18.2.2. It is of interest to note that both the calculated frontier molecular orbitals (FMOs) appear to have an antibonding character within the bridge region. The computed ionization potential (IP) is at 9.372 eV while the HOMO-LIJMO gap (H-L gap) is at 8.804 eV (HOMO = highest occupied molecular orbital LUMO = lowest unoccupied molecular orbital) <2004JMT(668)179>. 

It is of interest to consider the formation of diborane (8113)2. 9.19 Jn terms of the HOMO and LIJMO of two BII3 fragments. The most stable arrangement of two BH3 units in the incipient stage of dimerization is given by 9.20, which maximizes the extent of the two HOMO-LUMO interactions 9.21. Note again that ondimeriza-... 

---