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

J Chem Phys. 2013 Jun 7;138(21):214317. doi: 10.1063/1.4807841.

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: 1(2)B1 < 1(2)B2 < 1(2)A2 < 2(2)B1. 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Electrons
  • Pyridines / chemistry*
  • Quantum Theory*
  • Spectrophotometry, Ultraviolet

Substances

  • Pyridines
  • pyridine N-oxide