The electronic states of the azines. VI. 1,3,5-triazine, studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations

Isobel C. Walker, Michael H. Palmer, Charles C. Ballard

Research output: Contribution to journalArticle

Abstract

The results of large-scale ab initio CI calculations on the electronic states of 1,3,5-triazine, using a multi-reference multi-root CI (MRD-CI) method are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. Vertical transition energies are computed to within 0.6 eV for all and 0.3 eV for most of the low-lying electronic states. The computations are extended to cationic states and to the evaluation of ground state molecular electronic properties of the molecule. © 1992.

Original languageEnglish
Pages (from-to)61-75
Number of pages15
JournalChemical Physics
Volume167
Issue number1-2
Publication statusPublished - 1 Nov 1992

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