Key Laboratory of Bond-Selective Chemistry and Laboratory of
Atomic and Molecular Physics, Department of Modern Physics, University of Science and Technology of China, Hefei 230027
Electron Momentum Spectroscopy of the Frontier Orbitals of Chlorodifluoromethane
Key Laboratory of Bond-Selective Chemistry and Laboratory of
Atomic and Molecular Physics, Department of Modern Physics, University of Science and Technology of China, Hefei 230027
Abstract：We report on the first measurement of the electron momentum distributions of the three outermost valence orbitals for chlorodifluoro-methane (CHF2Cl) by a binary (e, 2e) electron momentum spectroscopy. The experimental data are compared with Hartree-Fock and density functional theory (DFT) calculations employing 6-31 G, 6-311++G** and AUG-cc-pVQZ basis sets. For the summed momentum distribution of 8a'+5a''+7a' orbitals, the DFT/AUG-cc-pVQZ calculation gives the best fit. A very large and diffuse basis set, AUG-cc-pVQZ, is employed in the calculations to approach the Hartree-Fock limit of basis set, but improvement of the calculation quality is little in comparison with that calculated with 6-311++G** basis set. This indicates that 6-311++G** basis set is nearly saturated for the calculations of these three orbitals of CHF2Cl, and it is unnecessary to employ a larger basis set in the calculations.
2002, Vol. 19 
