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

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Abstract

The 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.

Original languageEnglish
Pages (from-to)17-20
Number of pages4
JournalChemical Physics Letters
Volume170
Issue number1
DOIs
StatePublished - 29 Jun 1990

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