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A coupled-cluster study of HNO2 and FNO2

✍ Scribed by Timothy J. Lee

Book ID
103031613
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
531 KB
Volume
216
Category
Article
ISSN
0009-2614

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✦ Synopsis

The CCSD(T) method has been used with a TZZP basis set to predict the structure, dipole moment, and vibrational spectrum of HNOr. The ab initio results should be of high accuracy based on comparison to the related compounds FNO, and ClNO,. The AHf9* for HNOx ( -10.3 + 1.0 kcal/mol) is determined from an isodesmic reaction involving ClNO, HNO, and CINO1, and also by comparison to tram-HONO. Using this data, a revised AFZr z98 for PNOx ( -22.1 f 1.0 kcal/mol) is determined, which is more accurate than the currently accepted experimental estimate. HNOz is k: 9 kcal/mol less stable than tram-HONO, suggesting that it is only of minor importance in atmospheric chemistry.

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