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An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone

✍ Scribed by Steven R. Gwaltney; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 628 KB
Volume: 241
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00608-7

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✦ Synopsis

The equation-of-motion coupled cluster method is used to describe the electronic excitation spectra of the model carbonyl compounds, formaldehyde, acetaldehyde, and acetone. For the first few valence states and for the n = 3 Rydberg states, the average error for the vertical excitation energies is 0.08 eV.

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