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A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

Holland, D. M. P
•
Shaw, D. A.
•
STENER, MAURO
altro
CORIANI, Sonia
2016
  • journal article

Periodico
CHEMICAL PHYSICS
Abstract
The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.
DOI
10.1016/j.chemphys.2016.07.019
WOS
WOS:000384022100012
Archivio
http://hdl.handle.net/11368/2881620
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84986540263
http://www.sciencedirect.com/science/article/pii/S0301010416304530
Diritti
open access
license:digital rights management non definito
license:creative commons
license uri:http://creativecommons.org/licenses/by-nc-nd/3.0/it/
FVG url
https://arts.units.it/request-item?handle=11368/2881620
Soggetti
  • Physics and Astronomy...

  • Physical and Theoreti...

Web of Science© citazioni
4
Data di acquisizione
Mar 28, 2024
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