Electron momentum spectroscopy of the HOMO of acetone

Tae Kyung Cho; Masahiko Takahashi; Yasuo Udagawa

doi:10.1016/j.jphotochem.2005.09.030

Electron momentum spectroscopy of the HOMO of acetone

Tae Kyung Cho, Masahiko Takahashi, Yasuo Udagawa

IMRAM - Materials-Measurement Hybrid Research Center

Tohoku University

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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.

Original language	English
Pages (from-to)	281-285
Number of pages	5
Journal	Journal of Photochemistry and Photobiology A: Chemistry
Volume	178
Issue number	2-3 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.jphotochem.2005.09.030
Publication status	Published - 2006 Mar 20

Keywords

Acetone
Electron momentum spectroscopy
Momentum profile

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10.1016/j.jphotochem.2005.09.030

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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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AU - Cho, Tae Kyung

AU - Takahashi, Masahiko

AU - Udagawa, Yasuo

PY - 2006/3/20

Y1 - 2006/3/20

N2 - 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.

AB - 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.

KW - Acetone

KW - Electron momentum spectroscopy

KW - Momentum profile

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VL - 178

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EP - 285

JO - Journal of Photochemistry and Photobiology A: Chemistry

JF - Journal of Photochemistry and Photobiology A: Chemistry

IS - 2-3 SPEC. ISS.

ER -

Electron momentum spectroscopy of the HOMO of acetone

Abstract

Keywords

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