Theoretical study of the anion of lithium hydride
- 1 September 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 67 (5) , 1850-1857
- https://doi.org/10.1063/1.435141
Abstract
The potential energy curves of the ground state of LiH and LiH− have been obtained by accurate ab initio configuration interaction calculations. The bond length, dissociation energy, and spectroscopic constants obtained from the potential curve of LiH are within 1% of corresponding experimental values. The results for LiH− are Re =3.15±0.03a0, De=2.10±0.02 eV, D0=2.03±0.02 eV, and ωe=1179±11 cm−1. The calculated adiabatic electron affinity of LiH is 0.32 eV with an estimated error limit of ±0.02 eV. A semiempirical method for calculating diatomic molecular electron affinities is proposed. A detailed comparison of the current CI calculation with a previous equations‐of‐motion calculation is presented.Keywords
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