Abstract
A small, extended basis set of Gaussian lobe functions has been used to map the potential of a hydrogen atom in lithium using molecular cluster approximation. The relative energies of several interstitial sites for hydrogen were calculated using a basis of (3G1s, lG2s, 2G2p) on lithium and (4G1s, 1G2s, 1G2p) on hydrogen in closed-shell Hartree-Fock-Roothaan calculations. At 0°K, hydrogen was found to be preferentially located at the tetrahedral site. A three dimensional mapping of the hydrogen potential reveals that the most probable diffusion of hydrogen would take place from tetrahedral-octahedral-tetrahedral sites. The sensitivity of the results to the cluster size and its implications on studying hydrogen defect interaction are discussed.
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© 1983 Plenum Press, New York
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Shillady, D.D., Nguyen, T., Jena, P. (1983). Calculation of the Ground State Energy of Hydrogen at Interstital Sites in a Lithium Cluster. In: Jena, P., Satterthwaite, C.B. (eds) Electronic Structure and Properties of Hydrogen in Metals. NATO Conference Series, vol 6. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-7630-9_41
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DOI: https://doi.org/10.1007/978-1-4684-7630-9_41
Publisher Name: Springer, Boston, MA
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