THEORETICAL PREDICTION OF BOUND EXCITED STATES FOR $NeH+$
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Date
1993
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Ohio State University
Abstract
Coupled-cluster calculations on the $^{3}\Pi$ and $^{3}\Sigma^{+}$ 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 $H(^{2}S)$ and $Ne+ (^{2}P)$ and are calculated to be 21.532 eV (experimental value 21.565 eV) above the $^{1}\Sigma^{+}$ ground state. Vibrational constants have been calculated from the resulting potential curves giving $\omega_{e} \approx 300 cm^{-1}, \omega_{e}x_{e} \approx 40 cm^{-1}$ and $B_{r}, \approx 2.5 cm^{-1}$. Specific values for the spectroscopic constants will be presented for each basis set employed and compared with similar calculations on the ground state.
Description
Author Institution: Department of Chemistry, The Ohio State University