Ab initio calculations of lithium hydride

Lithium hydride is a standard benchmark system for small molecule electronic structure investigations. It has been well studied experimentally and theoretically and, for some time, calculational results have been available which show extremely good agreement with spectroscopic measurements. Very large basis set, coupled cluster calculations have been carried out to add a further, although small, refinement to the ground state stretching potential. In addition, vibrational state wavefunctions have been calculated to connect the potential energy curve information with spectroscopic parameters. A number of electrical and magnetic properties have been calculated, and results of a non-approximate analysis of the vibrational effects on the properties are reported. (C) 1997 Elsevier Science B.V.