| Original Articles |
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Electron Momentum Spectroscopy of the Frontier Orbitals of Chlorodifluoromethane |
| XU Chun-Kai;CHEN Xiang-Jun;JIAChang-Chun;ZHANG Xu-Huai;YIN Xiao-Feng;SHAN Xu;WEI Zheng;XU Ke-Zun |
| 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 |
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| Cite this article: |
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XU Chun-Kai, CHEN Xiang-Jun, JIAChang-Chun et al 2002 Chin. Phys. Lett. 19 1795-1797 |
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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.
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| Keywords:
34.80.Gs
31.15.Ar
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Published: 01 December 2002
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