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Claire Gillery, Roberto Linguerri, Pavel Rosmus, John P. Maier

Theoretical Study of the Electronically Excited States of B₄, B₄⁺ and B₄⁻

First-principle full valence complete active space calculations (CASSCF) are reported for the electronic states of the D_2h and C_2v planar isomers of B₄, B₄⁺ and B₄⁻. This approach is found to reproduce well the experimentally known transition energies for the two lowest excited triplet states of the most stable rhombic B₄ isomer. The pattern of electronic transitions up to about 4.5 eV for B₄ singlet and B₄⁺ doublet states calculated in similar way should guide an UV spectroscopic search.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 219, 04/2005
Pages: 467 - 480

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