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Theoretical assignments of the low-lying electronic states of carbon dioxide

✍ Scribed by Nicholas Wilhelm Winter; Charles F. Bender; William A. Goddard III

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 427 KB
Volume: 20
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80481-6

No coin nor oath required. For personal study only.

✦ Synopsis

Estcnsi~ con~~ur3tion interaction calculations (lOO0 to 1500 detemlina~ts) have been carried out for the six Iow-lying valence states of carbon dioxide in order to provide reliable assignments for the transitions to these. state% In addition, Hartree-Fock calcui~t~#ns were performed on the lowest five (singlet and triplet) Rpdberg statesand the *II8 state of the positive ion. These results yield an accurate description of the excited states or carbon diosidc and provide for definitive assignments of the transitions observed by optical and electron impact studies (for the five s;otes known experimentally.

the calculations agree to within 0 .I? cV of the csperimentsl transition energies).

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