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- W2087209663 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, a4Σ−, A2Δ, B2Σ−, 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 Re(A 2Δ)=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, De0(B 2Σ−)=0.17(∼ 0.40) eV, and De0(a 4Σ−)=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 B2Σ− state. The a4Σ− state, not known experimentally, is estimated to lie between 0.52 eV and 0.75 eV above the X2II ground state." @default.
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- W2087209663 date "1972-07-15" @default.
- W2087209663 modified "2023-10-17" @default.
- W2087209663 title "Calculated <i>a</i><sup>4</sup>Σ<sup>−</sup>, <i>A</i><sup>2</sup>Δ, <i>B</i><sup>2</sup>Σ<sup>−</sup> States of CH" @default.
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- W2087209663 doi "https://doi.org/10.1063/1.1678294" @default.
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