Electron momentum profiles of the highest occupied molecular orbital (HOMO) of acetone have been measured under experimental conditions where a use of the plane-wave impulse approximation is justified. A double peak is observed in the experimental profile and it was found that calculated profiles by the use of the standard basis set always underestimate the magnitude of the low-momentum peak. Possible origins of the discrepancies between the calculated and measured profiles are examined, leading to an improved agreement by modifying the exponents of diffuse functions employed.
|Number of pages||5|
|Journal||Journal of Photochemistry and Photobiology A: Chemistry|
|Issue number||2-3 SPEC. ISS.|
|Publication status||Published - 2006 Mar 20|
- Electron momentum spectroscopy
- Momentum profile