Valence excited states of CH. II. Properties

Abstract

Expectation values of one-electron operators and related molecular properties were calculated for the X2II, a4Σ A 2Δ, B2Σ-, and C2Σ + states of CH, using accurate ab initio electronic wavefunctions and potential curves. The calculated dipole moment for the v =0 vibrational level of the X 2II 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.