| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395423 | Computational and Theoretical Chemistry | 2011 | 4 Pages |
Abstract
Internal splittings in the spectra are due to quantized angular momentum field of the molecule or atom, which couples through spin-spin and spin-orbit operators. These operators are subjected to recently observed close lying states of oxyallyl biradical and compared with the iso-electronic structure trimethylenemethane. With the multiconfigurational treatment of spin-spin coupling operator we predict reversal of the splitting parameter Dss of oxyallyl with reference to isoelectronic TMM spectra.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sathya S.R.R. Perumal, B. Minaev, O. Vahtras, H. Ã
gren,