The localized molecular orbital (LMO) theory is used to study the reaction mechanism of the isomerization reaction: H3PO→H2POH. The energy transition state (TS) of the reaction is also obtained by Powell’s mehtod using 6-31G basis set. The resluts show that the lone pair electrons of oxygen atom play an forortant role in this reaction.
The Localized molecular orbitals of element clusters Line(n=1-6, 8; e=+1) have been calculated. The results show besides the two-centre bonds, a variety of many center bonds including closed-form and open-form ealst in Line. The many-centre bonds and the coordination numer as a character of metallic bonds increase with the increasing of the size of clusters. The influences of the geometric structures and electronic states on the bonding have been discussed.
