About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
The Journal of Chemical Physics
Paper
Calculated a4Σ-, A 2Δ, B 2Σ- states of CH
Abstract
Ab initio CI calculations have been performed over a wide range of internuclear distances to obtain the potential curves for three low-lying excited electronic states, a 4Σ-, A 2Δ, B 2Σ-, of CH. With the computed potential curves, vibration-rotational levels are obtained by numerical integration of the radial Schrödinger equations for the motion of the nuclei. The term values are analyzed to yield the conventional spectroscopic constants. Results, with known experimental values in parentheses, are R e(A2Δ) = 2.074(2.082) a.u., Re(B 2Σ-) = 2.208(2.200) a.u., Re(a 4Σ-) = 2.047 a.u.; De0(A 2Δ) = 1.89(2.01) eV, D60(B 2Σ-) = 0.17(∼0.40) eV, and De0(a4Σ-) =2.88 eV. The computed spectroscopic constants are found to be within 4% of known experimental values. A potential maximum of height 1600 cm-1 occurs in the computed potential curve of the B 2Σ- state. The a 4Σ- state, not known experimentally, is estimated to lie between 0.52 eV and 0.75 eV above the X 2∐ ground state.