The electronic states of the azines. VII. 1,2,4-triazine, studied by photon absorption, near-threshold electron energy loss spectroscopy and ab initio multi-reference configuration interaction calculations

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

Research output: Contribution to journalArticle

Abstract

Ultraviolet photoelectron (UPS), ultraviolet (UV) and vacuum ultraviolet (VUV) absorption and electron energy loss (EEL) spectra are presented for 1,2,4-triazine in the gas phase and interpreted using the results of ab initio multi-reference configuration interaction calculations. The lowest optical band (1np*, Emax˜3.1 eV) is highly structured. The corresponding triplet state is detected in EEL at 2.7 eV. Other valence states of type np* are assigned to EEL bands at 3.6 eV (1,3n p*) and ˜6.0 eV(1np*). The 1pp* states are positioned about 5.0, 6.7, 7.8 and 7.9 eV, the last two relating to the benzene 1E1u state. Electron energy loss processes observed around 4.1 and 4.9 eV are attributed to excitation of 3pp* states. Low-lying Rydberg states of type 1n3s and 1n3p have been assigned, but Rydberg series are not strong in the experimental spectra. The UPS has been interpreted by means of non-diagonal Green's function and Tamm-Dancoff calculations. © 1995.

Original languageEnglish
Pages (from-to)381-391
Number of pages11
JournalChemical Physics
Volume201
Issue number2-3
Publication statusPublished - 15 Dec 1995

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