The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods

Michael H. Palmer, So̸ren Vro̸nning Hoffmann, Nykola C. Jones, Ashley R. Head, Dennis L. Lichtenberger

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The Rydberg states in the vacuum ultraviolet photoabsorptionspectrum of 1,2,3-triazole have been measured and analyzed with the aid of comparison to the UV valence photoelectron ionizations and the results of ab initio configuration interaction (CI) calculations. Calculated electronic ionization and excitation energies for singlet, triplet valence, and Rydberg states were obtained using multireference multiroot CI procedures with an aug-cc-pVTZ [5s3p3d1f] basis set and a set of Rydberg [4s3p3d3f] functions. Adiabatic excitation energies obtained for several electronic states using coupled-cluster (singles, doubles, and triples) and complete active space self-consistent field procedures agree well with experimental values. Variations in bond lengths with the electronic state are discussed. The lowest energyUV band (∼5.5–6.5 eV) is assigned to three electronically excited states and demonstrates the occurrence of a nonplanar upper state on the low energy side. A UVphotoelectron spectrum with an improved resolution yielded adiabatic and vertical ionizationenergies and reorganization energies for several of the lowest cationic states. As well as excitations to the s, p, d-Rydberg states are the excitations consistent with an f-series.

Original languageEnglish
Article number084309
JournalThe Journal of Chemical Physics
Volume134
Issue number8
DOIs
Publication statusPublished - 28 Feb 2011

Fingerprint

Dive into the research topics of 'The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods'. Together they form a unique fingerprint.

Cite this