Publication
Title
Accurate ab initio quartic force fields and thermochemistry of FNO and CINO
Author
Abstract
The quartic force fields of FNO and CINO 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 CINO. The best computed force field for FNO 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 Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 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 CINO.
Language
English
Source (journal)
The journal of physical chemistry. - Washington, D.C., 1952 - 1996
Publication
Washington, D.C. : 1994
ISSN
0022-3654 [print]
0092-7325 [opgeheven]
1541-5740 [online]
Volume/pages
98:44(1994), p. 11394-11400
ISI
A1994PP89400022
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 08.10.2008
Last edited 22.09.2017
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