An investigation of the outer valance orbital electron density distribution of ethylene by electron momentum spectroscopy at 800 eV
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Electron density distributions in momentum space of the outer valence orbitals of ethylene are measured by electron momentum spectroscopy (EMS) in a non-coplanar symmetric geometry. The impact energy was 800 eV plus binding energy (8–22 eV) and energy resolution of the EMS spectrometer was 0.95 eV. The measured experimental momentum distributions of the outer valence orbitals are compared with Hartree-Fock and Density Functional Theory (DFT) calculations. The shapes of the experimental momentum distributions are generally quite well described by both the Hartree-Fock and DFT calculations when large and diffuse basis sets are used, except for 1b3g orbital. The experimental momentum profile of 1b3g orbital clearly show remarkable “turn up” in the low momentum region comparing with theoretical calculation and experimental results at impact energy of 1200 eV.
KeywordsBinding Energy Density Functional Theory Energy Resolution Quantum Computing Impact Energy
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- I.E. McCarthy, E. Weigold, Electron Momentum Spectronscopy (Klumer Academic/Plenum Publishers, New York, 1999) Google Scholar
- C.E. Brion, in The Physics of Electronic and Atomic Collisions, edited by T. Anderson et al. (Amer. Inst. Phys. Press, New York, 1993), p. 350 Google Scholar
- K.T. Leung, in Theoretical Models of Chemical Bonding, edited by Z.B. Maksic (Springer-Verlag, Berlin, 1991), p. 339 Google Scholar
- A.J. Dixon et al., Relat. Phenom. 14, 267 (1978) Google Scholar
- M.A. Coplan et al., J. Am. Chem. Soc. 100, 5008 (1979) Google Scholar
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988) Google Scholar
- K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, S. Iwata, Handbook of HeI Photoelectron Spectra of Fndamental Organic Molecules (Japan Scientific Society, Tokyo, 1981) Google Scholar
- C.E. Brion et al., J. Phys. B: At. Mol. Opt. Phys. 31, L223 (1998) Google Scholar
- J. Rolke et al. Chem. Phys. 244, 1 (1999) Google Scholar