Theoretical computations of spontaneous vibration-rotation raman scattering from OH(X 2Φ) and NO(X 2Φ)

Absolute values of Q-branch line intensities for OH(X2 Φ) and NO(X2 Φ) has been calculated, primarily for use in making measurements in flames. The effects of spin-orbit interaction, spin uncoupling, vibration-rotation interaction, and anharmonicity has been included in the calculations simultaneously in a self-consistent fashion. A-doubling is neglected. Multiconfigurational self-consistent field calculations of static polarizabilities are used to approximate the required electronic matrix elements. Complete derivations and discussion of the wave functions and matrix elements are included for clarity and to point out restrictions and approximations. Results of the calculations for NO agree well with room temperature measurements of Raman cross sections. No experimental data are available for OH.