QUANTUM MECHANICAL CALCULATIONS ON SOME OXIDES OF LITHIUM.
| dc.creator | Grow, Dana T. | en_US |
| dc.creator | Pitzer, Russell M. | en_US |
| dc.date.accessioned | 2006-06-15T13:45:14Z | |
| dc.date.available | 2006-06-15T13:45:14Z | |
| dc.date.issued | 1976 | en_US |
| dc.identifier | 1976-MR-7 | en_US |
| dc.identifier.uri | http://hdl.handle.net/1811/9638 | |
| dc.description | $^{1}$ R. C. Spiker, Jr. and L. Andrews, J. Chem. Phys. 58, 702 (1973); D. A. Hatzenbuhler and L. Andrews, J. Chem. Phys. 56, 3398 (1972); K. S. Seshadri, D. White, and D. E. Mann, J. Chem. Phys. 45, 4697 (1966); D. White, K. S. Seshadri, D. F. Dever, D. E. Mann, and M, J. Linevsky, J. Chem. Phys. 39, 2463 (1963). $^{2}$ E. L. Wagner, Teoret. Chim. Acta 32, 295 (1974); A. C. Wahl quoted in S, M, Freund, E, Herbst, R. P. Mariella, Jr., and W. Klemperer, J. Chem. Phys. 56, 1467 (1972). | en_US |
| dc.description | Author Institution: Department of Chemistry, The Ohio State University | en_US |
| dc.description.abstract | Ab initio self-consistent-field calculations using a large basis set have been carried out on the species $Li_{2}O, LiO,$ and $LiO_{2}$. 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 $840 cm^{-1}$, $1092 cm^{-1}$ and $145 cm^{-1}$. 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 $830 cm^{-1}$. The results are compared to matrix infrared $spectra^{1}$ and other $calculations.^{2}$ | en_US |
| dc.format.extent | 136949 bytes | |
| dc.format.mimetype | image/jpeg | |
| dc.language.iso | English | en_US |
| dc.publisher | Ohio State University | en_US |
| dc.title | QUANTUM MECHANICAL CALCULATIONS ON SOME OXIDES OF LITHIUM. | en_US |
| dc.type | article | en_US |
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