Abstract
We report on the first measurement of the electron momentumdistributions of the three outermost valence orbitals forchlorodifluoromethane (CHF2Cl) by binary (e,2e) electronmomentum spectroscopy. The experimental data are compared withHartree-Fock and density functional theory (DFT) calculationsemploying 6-31G, 6-311++G* * and AUG-cc-pVQZ basis sets. Forthe summed momentum distribution of 8a' + 5a'' + 7a' orbitals, theDFT/AUG-cc-pVQZ calculation gives the best fit. A very large anddiffuse basis set, AUG-cc-pVQZ, is employed in the calculations toapproach the Hartree-Fock limit of the basis set, but theimprovement of the calculation quality is little in comparison withthat calculated with the 6-311++G* * basis set. This indicatesthat the 6-311++G* * basis set is nearly saturated for thecalculations of these three orbitals of CHF2Cl, and it isunnecessary to employ a larger basis set in the calculations.
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