Calculations of Polarizabilities and Their Gradients for Electron Energy-Loss Spectroscopy
2008 ◽
Vol 73
(11)
◽
pp. 1509-1524
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Keyword(s):
We illustrate for a set of small hydrocarbons, CH4, C2H4, C3H6 and C3H8, the important role of the electric dipole polarizability tensor and its geometric derivatives in theoretical models of electron energy-loss spectra (EELS). The coupled cluster linear response method together with Sadlej's polarized valence triple zeta basis set of atomic orbitals were used to calculate the polarizabilities and polarizability gradients. Incorporation of these ab initio data into the discrete momentum representation method (DMR) leads to perfect agreement between theory and collision experiments.
Keyword(s):
1977 ◽
Vol 35
◽
pp. 232-233
◽
1977 ◽
Vol 35
◽
pp. 228-229
1982 ◽
Vol 40
◽
pp. 488-489
1985 ◽
Vol 43
◽
pp. 404-405
1990 ◽
Vol 48
(2)
◽
pp. 64-65
1990 ◽
Vol 48
(2)
◽
pp. 82-83
1992 ◽
Vol 50
(2)
◽
pp. 1258-1259
Keyword(s):
1994 ◽
Vol 52
◽
pp. 948-949
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