MOMENTS OF THE QUADRUPOLE OSCILLATOR STRENGTH DISTRIBUTION FOR O-2, N-2, CO, HF, HCL, N2O, CO2, OCS, CS2 AND C2H2 - AB INITIO SUM RULE CALCULATIONS

摘要

Anisotropic moments, S-2,S-m(k), of quadrupole oscillator strength distributions (QOSDs) are calculated for O-2, N-2, CO, HF, HCl, N2O, CO2, OCS, CS2, and C2H2. Sum rule methods are used with ground state multi-reference configuration interaction wave functions. These methods are found to be superior to propagator and pseudo-spectral methods used with finite basis sets for those moments that place emphasis on the high energy region of the spectrum. The QOSD moments, except S-2,S-m(-1), do not seem to be overly sensitive to either basis set or electron correlation effects. [References: 29]