LiH Properties, Rotation-Vibrational Analysis, and Transition Moments for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3

Using accurate ab initio calculated potential curves and electronic wavefunctions for the states ${\mathrm{X\hspace{0.17em}}}^1{\Sigma }^{+}{\mathrm{,\; A\hspace{0.17em}}}^1{\Sigma }^{+}{\mathrm{,\; B\hspace{0.17em}}}^1{\mathrm{\Pi ,\hspace{0.17em}}}^3{\Sigma }^{+}$ , and ${}^3\Pi$ for LiH, various properties were calculated. These include dipole and quadrupole moment, field gradient at the nuclei, etc. Rotation‐vibrational wavefunctions were obtained and a rotation‐vibrational analysis was carried out. Some of the properties obtained were averaged over the appropriate rotation‐vibrational wavefunctions. In addition electronic transition moments were computed and from this uv and ir line strengths were obtained. In general the agreement with experimental values, where available, is satisfactory.