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.
|ジャーナル||Journal of Photochemistry and Photobiology A: Chemistry|
|号||2-3 SPEC. ISS.|
|出版ステータス||Published - 2006 3 20|
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)