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

Gernot Frenking; Wolfram Koch

doi:10.1016/0009-2614(87)80112-4

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

Gernot Frenking, Wolfram Koch

Research output: Contribution to journal › Article › peer-review

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Abstract

At the MP2/6-31G(d,p) level of theory using complex orbitais, the lowest-lying (bound) singlet state of H₂O²⁺ is the linear ¹Δ_g state 2 with an O-H bond distance of 1.199 Å. 1 is estimated to be 4̃6 kcal mol higher in energy than the lowest-lying ³Σ^-_g state 2 of H₂O²⁺. 1 and 2 are compared to the lowest-lying singlet and triplet states of isoelectronic CH₂ and CHe₂²⁺. 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.

Original language	English
Pages (from-to)	503-508
Number of pages	6
Journal	Chemical Physics Letters
Volume	138
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(87)80112-4
State	Published - 7 Aug 1987
Externally published	Yes

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

abstract = "At the MP2/6-31G(d,p) level of theory using complex orbitais, the lowest-lying (bound) singlet state of H2O2+ is the linear 1Δg state 2 with an O-H bond distance of 1.199 {\AA}. 1 is estimated to be {\~4}6 kcal mol higher in energy than the lowest-lying 3Σ-g state 2 of H2O2+. 1 and 2 are compared to the lowest-lying singlet and triplet states of isoelectronic CH2 and CHe22+. 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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AU - Frenking, Gernot

AU - Koch, Wolfram

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Y1 - 1987/8/7

N2 - At the MP2/6-31G(d,p) level of theory using complex orbitais, the lowest-lying (bound) singlet state of H2O2+ is the linear 1Δg state 2 with an O-H bond distance of 1.199 Å. 1 is estimated to be 4̃6 kcal mol higher in energy than the lowest-lying 3Σ-g state 2 of H2O2+. 1 and 2 are compared to the lowest-lying singlet and triplet states of isoelectronic CH2 and CHe22+. 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.

AB - At the MP2/6-31G(d,p) level of theory using complex orbitais, the lowest-lying (bound) singlet state of H2O2+ is the linear 1Δg state 2 with an O-H bond distance of 1.199 Å. 1 is estimated to be 4̃6 kcal mol higher in energy than the lowest-lying 3Σ-g state 2 of H2O2+. 1 and 2 are compared to the lowest-lying singlet and triplet states of isoelectronic CH2 and CHe22+. 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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JF - Chemical Physics Letters

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

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