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The singlet-triplet splitting of the low-lying electronic states of H2O2+ and a comparison with isoelectronic CH2 and CH22+

✍ Scribed by Gernot Frenking; Wolfram Koch

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 519 KB
Volume: 138
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80112-4

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✦ Synopsis

At the MP2/6-3 I G( d,p) level of theory using complex orbitals, the lowest-lying (bound) singlet state of H,O'+ is the linear 'As state 2 with an O-H bond distance of 1.199 A. 1 is estimated to be x 46 kcal/mol higher in energy than the lowest-lying %; state 2 of HzO'+. 1 and 2 are compared to the lowest-lying singlet and triplet states of isoelectronic CH2 and CHe:' Using Walsh diagrams, the trend in the singlet/triplet gap and bending angles is explained by the relative electronegativities between the central and substituent atoms.

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