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Ab initio calculations on the three lowest states of HO+2

✍ Scribed by Joop H. Van Lenthe; Paul J.A. Ruttink

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 452 KB
Volume: 56
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)80176-6

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✦ Synopsis

Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.

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