Knowledge Bank

We have calculated the first four $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Sigma +$ electronic potential energy curves of lithium fluoride. These states adiabatically correlate with the separated-atoms limits $Li(2S)+F(2P),Li(2P)+F(2P)$, and $Li+(1S)+F-(1S)$. Configuration Interaction wavefunctions made up of up to 2000 energy-selected configurations, and designed so as to treat each state to the same level of accuracy, were used to calculate these potential curves. In particular we examine the nature of the avoided curve-crossings among these states.