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Configuration interaction calculations of the valence ionization energies of the water dimer

✍ Scribed by D. Moncrieff; I.H. Hillier; V.R. Saunders

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 178 KB
Volume: 89
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83043-1

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✦ Synopsis

The eight verhcal valence ionization energies of the water dimer are calculated by the ACI method. EwAlcnt agreement wlh mcxwementsof the lirst and second lomzauon energws is found. Calculations of the remaining SW iomzatlon enrrges IS found. Calculations of the remvnmg su ionization energrcs are suflicrently accuraw lo be of value m the rdenrdkar~on and assgnment of the dlmer photoelectron spectrum.

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