1. Experimental and calculated momentum densities for outer valence orbitals of chlorotrifluoromethane
- Author
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Xiangjun Chen, Yugal Khajuria, Chun Kai Xu, Ke Zun Xu, and Chang Chun Jia
- Subjects
Physics ,Valence (chemistry) ,Binding energy ,Molecular orbital theory ,Cubic harmonic ,Electron ,Condensed Matter Physics ,Atomic and Molecular Physics, and Optics ,chemistry.chemical_compound ,Atomic orbital ,Chlorotrifluoromethane ,chemistry ,Density functional theory ,Astrophysics::Earth and Planetary Astrophysics ,Atomic physics - Abstract
The electron binding energy spectrum and outer valence orbital momentum densities of chlorotrifluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy. Impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry are employed. The experimental momentum profiles of different orbitals are compared with Hartree-Fock and density functional theory calculations using different-sized basis sets. The result shows that the calculated momentum distributions for some of the outer valence orbitals largely depend on the calculation method and the size of basis sets.
- Published
- 2001
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