A study of the potential surface of LiOB by the method of diatomic fragments in molecules

Conclusion

The results of the calculations by the DFM method provide evidence that the minimum on the potential surface of LiOB in the state¹A′ corresponds to the linear structure Li−O−B. Estimates of the dissociation energy with respect to various decomposition channels show that the molecule is stable. The qualitative behavior of the section of the potential surface corresponding to the minimum energy path for the intramolecular rearrangement Li−O−B→O−B−Li is independent of the adjustable parameters of the method—the coefficients of the mixing of the diatomic states of identical symmetry. The lack of agreement between the difference in the energies of the linear forms Li−O−B and O−B−Li and the results of nonempirical calculations indicates that the model of the molecule chosen within the framework of the DFM approach requires further refinement. In particular, the addition to the set of MBF of functions constructed with allowance for the excited state⁴P of the boron atom will make it possible to decrease this energy difference. It will then be necessary, however, to take into account the much larger number of states from the fragments BO and BLi.