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FNO2: improving calculated structures at the second-order Møller—Plesset level of theory

✍ Scribed by T.S. Dibble; J.S. Francisco

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
383 KB
Volume
215
Category
Article
ISSN
0009-2614

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✦ Synopsis

In a recent study of FNOs, it was found that the second-order Meller-Plesset (MP2) level of theory signitkantly overestimated the N-F bond length, the geometrical parameter most sensitive to the effects ofbasis set and electron correlation. We obtain more accurate structures using Pople split-valence rather than Dunning-Huzinaga basis sets, a result explained by the compactness of the Pople basis sets. However, the use of Pople basis sets does not overcome the deficiencies of the MP2 method for determining the structure and force field of FNO*.

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