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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5632

Title: Accurate ab initio quartic force fields and thermochemistry of FNO and CINO
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
Gijbels, R.
Issue Date: 1994
Citation: The journal of physical chemistry, 98(44). p. 11394-11400
Abstract: The quartic force fields of FNO and ClNO have been computed at the CCSD(T)/cc-pVTZ level. Using an “augmented” basis set dramatically improves results for FNO but has no significant effect for ClNO. The best computed force field for FWO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are DO = 208.5 f 1 and 185.4 f 1 kcaymol for FNO and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and ClNO.
URI: http://hdl.handle.net/1942/5632
DOI: 10.1021/j100095a022
Type: Journal Contribution
Appears in Collections: Research publications

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