Harmonic vibrational frequencies and geometry of NO2 and NO2− by the multireference coupled-cluster method
1990; Elsevier BV; Volume: 170; Issue: 1 Linguagem: Inglês
10.1016/0009-2614(90)87082-3
ISSN1873-4448
Autores Tópico(s)Atmospheric chemistry and aerosols
ResumoThe coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and harmonic vibrational frequencies of NO2 and NO2−. 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 affinity of the radical is 2.15 eV, close to the experimental 2.27 eV.
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