Valence excited states of CH. II. Properties

Abstract

Expectation values of one‐electron operators and related molecular properties were calculated for the X²π, a⁴Σ⁻, A²Δ, B²Σ⁻, and C²Σ⁺ states of CH, using accurate ab initio electronic wavefunctions and potential curves. The calculated dipole moment for the ν = 0 vibrational level of the X²π state is 1.41 D, in excellent agreement with the experimental value of 1.46 ± 0.06 D. Other properties studied include dipole and quadrupole moments and field gradients at the nuclei. There are no known experimental values for these properties. Vibration‐rotational wavefunctions were obtained from the calculated potential curves by numerical solution of the radial Schrödinger equation for the nuclear motion. Vibration‐rotational analyses were carried out to yield spectroscopic constants which are in satisfactory agreement with known experimental values.