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In present study an accurate ab initio potential energy curve of CH(X2Π ) has been determined at the complete basis set limit. The core-valence corrections and relativistic corrections including scalar relativity and spin-orbit coupling are determined. The vibrational and rotational levels are calculated based on fitted potential energy curve. Total 19 vibrational levels are found for 13CH ground state, and comparing with available experimental data, the deviation is less than 15 cm−1. The dissociation energy is calculated within 50 cm−1 of the experimental value 29358 cm−1. The A2∆ X2Π electric transition dipole moment function is calculated, and the high-temperature fluorescence spectra arising from A2∆ X2Π transition are simulated. PACS: 31.15.aj, 31.30.jc, 33.15.Mt, 33.70.Ca

journal of atomic and molecular sciences

Accurate ab initio potential energy curve of X&lt;sup&gt;2&lt;/sup&gt;&amp;#928 state and high-temperature A&lt;sup&gt;2&lt;/sup&gt;&amp;#916 - X&lt;sup&gt;2&lt;/sup&gt;&amp;#928 fluorescence spectra for CH radical