Knowledge Bank

Coupled-cluster calculations on the $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Pi$ and $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Sigma +$ excited states of $NeH+$ using a number of increasingly-sized correlation consistent basis sets reveal that these states are bound by approximately 1.6-1.8 kcal/mole. These two states correlate with the separated atom states $H(2S)$ and $Ne+(2P)$ and are calculated to be 21.532 eV (experimental value 21.565 eV) above the $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Sigma +$ ground state. Vibrational constants have been calculated from the resulting potential curves giving $\omega e\approx 300cm-1,\omega exe\approx 40cm-1$ and $Br,\approx 2.5cm-1$. Specific values for the spectroscopic constants will be presented for each basis set employed and compared with similar calculations on the ground state.