Heats of Formation for CnFm, CnFm+, CHFm, and CHFm+

Charles W. Bauschlicher; Alessandra Ricca

doi:10.1021/jp9942771

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Heats of Formation for C_nF_m, C_nF_m⁺, CHF_m, and CHF_m⁺

Charles W. Bauschlicher Alessandra Ricca

Year: 2000 Journal: The Journal of Physical Chemistry A Vol: 104 (19)Pages: 4581-4585 Publisher: American Chemical Society

DOI: 10.1021/jp9942771

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Abstract

Heats of formation for CnFm, CnFm+, CHFm, and CHFm+ compounds are computed at the G3MP2 level. Calibration calculations are presented for C2F2, C2F, CHF, and CHF2. The results of these calibration calculations, in conjunction with the results of previous high-level calculations, show that the G3MP2 approach is accurate to ±2 kcal/mol for these systems. The trends in bond energies are discussed.

Keywords:

Calibration Standard enthalpy of formation Chemistry Thermodynamics Physics Physical chemistry Atomic physics Quantum mechanics

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Advanced Chemical Physics Studies

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Inorganic Fluorides and Related Compounds

Physical Sciences → Chemistry → Inorganic Chemistry

Chemical Thermodynamics and Molecular Structure

Physical Sciences → Chemistry → Organic Chemistry

Heats of Formation for C_nF_m, C_nF_m⁺, CHF_m, and CHF_m⁺

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