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MC SCF calculations on the lowest triplet state of H2O

✍ Scribed by R.P. Hosteny; A.R. Hinds; A.C. Wahl; M. Krauss

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 328 KB
Volume: 23
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)89550-8

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✦ Synopsis

Recent electron impact work on Hz0 has shown 3 broad absorption peak near 4.5 eV which has generally been attributed to the lowest triplet ('Eli) state of H-JO. However, the results of SCFnnd multi-configuration SCF (hIC SCF) calculations rcpacted here indicate that the 3BI state is unbound with respect Lo the dissocintive asymp totes H('S) + OH('n) and 0(3P) + Hz (I@ in disagreement with rhe experimental interpretation.

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