Knowledge Bank

Ab initio self-consistent-field calculations using a large basis set have been carried out on the species $Li2O,LiO,$ and $LiO2$. The equilibrium geometries have been determined as well as vibrational frequencies For example, the species LiOLi was found to have a bond length of 1.62 {\AA} and have frequencies of $840cm-1$, $1092cm-1$ and $145cm-1$. LiLiO was found to have a Li-Li bond length of 3.29 {\AA} and a Li-O bond length of 1.73 {\AA}. LiLiO was also found to have a dipole moment of 11.4 D, and to have several very low lying electronic states. The bond length in LiO was found to be 1.71 {\AA} and ice vibrational frequency was calculated to be $830cm-1$. The results are compared to matrix infrared $spectra1$ and other $calculations.2$