1982
DOI: 10.1016/0166-1280(82)80173-5
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Electronic structure and bonding in the ClF3 molecule. An extensive RHF—ab initio study

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Cited by 8 publications
(5 citation statements)
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“…for the C 2 v minimum structure. The HF total energy for the C 2 v minimum structure is comparable to the ones previously published using large basis sets (compare to the HF value given in ref : −757.6045 a.u.).…”
Section: Computational Detailssupporting
confidence: 83%
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“…for the C 2 v minimum structure. The HF total energy for the C 2 v minimum structure is comparable to the ones previously published using large basis sets (compare to the HF value given in ref : −757.6045 a.u.).…”
Section: Computational Detailssupporting
confidence: 83%
“…Pettersson and Siegbahn pointed out that the computation of the ClF 3 decomposition energy Δ U 0 (ClF 3 →ClF+F 2 ) is even a harder problem than the calculation of the F 2 dissociation energy . The sensitivity of Δ U 0 to the basis set applied has also been demonstrated by Gropen and Wisløff-Nilssen lists the decomposition energies Δ U 0 of all group 17 fluorides EF 3 (E = Cl, Br, I, and At).…”
Section: Discussionmentioning
confidence: 98%
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“…Among the halogen fluorides, ClF 3 has attracted the most attention. Its structure and reaction have been examined3–6. Brower found that explosion would happen when it reacts with hydrocarbon fuels6.…”
Section: Introductionmentioning
confidence: 99%
“…Currently there are limited experimental thermochemical data available about these species. On the other hand many theoretical studies have been carried out for years [1][2][3][4][5][6][7][8][9][10][11]. Accurate prediction of thermochemical properties is crucial for the understanding of the rich chemistry of this class of compounds.…”
Section: Introductionmentioning
confidence: 99%