The electronic states of pyridine-N-oxide studied by VUV photoabsorption and ab initio configuration interaction computations

Michael H. Palmer, So̸ren Vro̸nning Hoffmann, Nykola C. Jones, Elliott R. Smith, Dennis L. Lichtenberger

Research output: Contribution to journalArticlepeer-review

Abstract

The first vacuum-ultraviolet absorption spectrum of pyridine-N-oxide has been obtained, and has led to the identification of nearly 30 Rydberg states. These states were identified by use of the vibrational envelope (“footprint”) of the UV-photoelectron spectrum, and are based on the first to the third ionization energies (IE). The adiabatic IE order, central to the Rydberg state symmetry identification, is confirmed by multi-configuration SCF calculations as: 12B1 < 12B2 < 12A2 < 22B1. Several excited valence state equilibrium structures were determined by multi-configuration SCF and coupled cluster procedures. Multi-reference multi-root CI was used to calculate both Rydberg and valence state vertical excitation energies and oscillator strengths, which were correlated with the experimental measurements.

Original languageEnglish
Article number214317
JournalThe Journal of Chemical Physics
Volume138
Issue number21
DOIs
Publication statusPublished - 7 Jun 2013

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