| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 29361 | Journal of Photochemistry and Photobiology A: Chemistry | 2006 | 5 Pages |
Abstract
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.
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Authors
Tae Kyung Cho, Masahiko Takahashi, Yasuo Udagawa,