Ruth E Hoffmeyer et al 1998 J. Phys. B: At. Mol. Opt. Phys. 31 3675 doi:10.1088/0953-4075/31/16/019
Cross sections for x-ray and high-energy electron scattering by small molecules
Ruth E Hoffmeyer, Peter Bündgen and Ajit J Thakkar
Show affiliationsAb initio, multi-reference, configuration-interaction (CI) calculations of first Born cross sections for high-energy electron scattering and Waller-Hartree cross sections for x-ray scattering are presented for seven small molecules: 
, 
, 
and 
. Both elastic and inelastic cross sections are considered. We examine the sensitivity of the cross sections to various details of the treatment of electron correlation, such as the use of single- versus multi-reference CI methods, perturbative corrections to them, and the choice of basis set. There is good agreement between these and previous MRCI calculations. There is fair agreement with experiment except for 
and 
for which previously observed discrepancies remain unresolved. Higher-order Born corrections should be examined in these cases.
- PACS
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34.80.-i Electron and positron scattering
31.15.V- Electron correlation calculations for atoms, ions and molecules
- Subjects
- Dates
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Issue 16 (28 August 1998)
Received 10 February 1998
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Cross sections for x-ray and high-energy electron scattering by small molecules
Ruth E Hoffmeyer et al 1998 J. Phys. B: At. Mol. Opt. Phys. 31 3675
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