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All-ElectronRelativistic Multireference ConfigurationInteraction Investigation of Fluoroiodo Carbene.

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Title: All-ElectronRelativistic Multireference ConfigurationInteraction Investigation of Fluoroiodo Carbene.
Authors: Sun, Erping1, Lv, Hang1, Shi, Dandan1, Wei, Changli1, Xu, Haifeng1, Yan, Bing1
Source: Journal of Physical Chemistry A. Apr2014, Vol. 118 Issue 13, p2447-2452. 6p.
Subjects: Carbenes, Fluorine, Potential energy surfaces, Spin-orbit interactions, Electronic structure, Radicals (Chemistry)
Abstract: We present herein the first all-electronrelativistic internallycontracted multireference configuration interaction with Davidsoncorrection (icMRCI+Q) study on the low-lying states of fluoroiodocarbene, CFI, which contains the most electronegative element (fluorine)and the heavy halogen (iodine). The potential energy surface (PES)of the first excited singlet state (Ã1A″)of CFI was carefully examined along the C–I bond distance atthe icMRCI+Q/ANO-RCC level, while the other two geometric parameterswere optimized at every C–I bond length in contrast to fixingthem at the equilibrium values. A reliable barrier height of the Ã1A″ state was determined to be 625 cm–1by our high-level icMRCI+Q calculations with large ANO-RCC basisset and with inclusion of the spin–orbit coupling, core–valencecorrelation, and zero-point-energy. Finally, the electronic statesof CFI with vertical transition energy up to 6 eV were studied. Thecalculation presented here will provide more comprehensive resultsabout the structure and behavior of electronic states of CFI radical. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:We present herein the first all-electronrelativistic internallycontracted multireference configuration interaction with Davidsoncorrection (icMRCI+Q) study on the low-lying states of fluoroiodocarbene, CFI, which contains the most electronegative element (fluorine)and the heavy halogen (iodine). The potential energy surface (PES)of the first excited singlet state (Ã1A″)of CFI was carefully examined along the C–I bond distance atthe icMRCI+Q/ANO-RCC level, while the other two geometric parameterswere optimized at every C–I bond length in contrast to fixingthem at the equilibrium values. A reliable barrier height of the Ã1A″ state was determined to be 625 cm–1by our high-level icMRCI+Q calculations with large ANO-RCC basisset and with inclusion of the spin–orbit coupling, core–valencecorrelation, and zero-point-energy. Finally, the electronic statesof CFI with vertical transition energy up to 6 eV were studied. Thecalculation presented here will provide more comprehensive resultsabout the structure and behavior of electronic states of CFI radical. [ABSTRACT FROM AUTHOR]
ISSN:10895639
DOI:10.1021/jp411967r