The electronic states and molecular properties of 1,2,3-triazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

Michael H. Palmer, Hamish McNab, Isobel C. Walker, Martyn F. Guest, Michael MacDonald, M. R F Siggel

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Optical electronic absorption spectra, and electron energy-loss spectra have been obtained for 1,2,3-triazine. The valence and Rydberg excited states have been studied by multi-reference multi-root configuration interaction studies using MRD-CI techniques, and the results related to the experimental spectra. A number of Rydberg states, associated with five ionisation limits, have been identified along with valence states of types 1, 3np* and 1, 3pp*. The UV-photoelectron spectrum has been reconsidered by means of MRD-CI, Green's function and the non-diagonal TDA method; the first five IPs are as previously determined. This leads to the ionisation order:2A1(11a-11)< 2B2(7b-12)<2B 1(2b-11)<2A2(1a -12)<2A1(10a-11) .The electronic properties of the molecule have been determined at the equilibrium geometry for a large basis set at both the SCF and MP2 levels.

Original languageEnglish
Pages (from-to)39-59
Number of pages21
JournalChemical Physics
Volume228
Issue number1-3
Publication statusPublished - 1 Mar 1998

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