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A priori predictions of the rotational constants for protonated formaldehyde and protonated methanol

✍ Scribed by D.J. Defrees; A.D. McLean

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 449 KB
Volume: 131
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87175-5

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✦ Synopsis

Protonated formaldehyde and protonated methanol are candidate interstellar molecules and models for classes of protonatkd oxygen compounds. Ab initio molecular orbital theory has been used to compute rotational constants to guide spectroscopic searches both in the laboratory and in space. The ab titio results are empirically corrected to account for systematic deficiencies in the theory and zero-point vibrational effects; they are expected to be accurate to = *2%. For HzCOH+ the resultant constants are (in GHz)

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