The ground state geometry of the NO3 radical

Uzi Kaldor*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and vibrational frequencies of the NO3 radical. The minimum-energy configuration is found to have D3h symmetry, in agreement with experiment and contrary to recent CASSCF calculations, with R(NO)=1.246 Å (experimental 1.24 Å). Good agreement is also found for the a′1 and a″2 vibrations, with large errors occurring for e′ frequencies.

Original languageEnglish
Pages (from-to)599-601
Number of pages3
JournalChemical Physics Letters
Volume166
Issue number5-6
DOIs
StatePublished - 9 Mar 1990

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