Abstract
The multi-component molecular orbital method, which can take account of the quantum effect of the electrons and nuclei, is applied to the calculation of lithium hydride isotope species with the configuration interaction (CI) scheme. The optimum basis set functions for quantum nuclei are proposed by the fully variational procedure under single electronic–single nuclear excitation CI level. The average internuclear distances and dipole moments for isotopic lithium hydride molecules calculated with small basis functions are reasonable agreement with the corresponding experimental values.
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