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Harmonic vibrational frequencies and geometry of NO2 and NO2− by the multireference coupled-cluster method

✍ Scribed by Uzi Kaldor

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
302 KB
Volume
170
Category
Article
ISSN
0009-2614

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✦ Synopsis

The coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and harmonic vibrational frequencies of NOr and NO?. Good agreement with experimental spectroscopic constants is obtained. The harmonic frequencies of the radical are considerably more accurate than comparable configuration-interaction results, demonstrating the importance of disconnected triple and higher excitations. The thermodynamic electron affmity of the radical is 2. I5 eV, close to the experimental 2.27 eV.

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