Scmi-cmpnlck~l calculations dre rcportcd for the lowest nn\* and BIT\* clcctromc triplet statcs of berwaldchydc. IIqulhbrmm gcomctrws, spin drpole-dlpolc and spin-orbIt contributions to the 2I.S paramcterr; ns well .IS oscillator strcngthP 1) + SO arc presented and discussed for both states.
The π,π* assignment of the lowest triplet state in the acetophenone crystal
✍ Scribed by Y. Tanimoto; H. Kobayashi; S. Nagakura; T. Azumi
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 339 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
With the aid of the crystullographic data, obtained anew, the Zeeman splitting pattern observed with the longest wavelength singlet-to-triplet absorp!ion of the acetophenone single crystal has been analyzed. The optically active spin state is T,,, which is mixed by spin-orbit interaction with u,rr* singlet excited states. This result is only consistent with the rr,~i* assignment for the lowest triplet state.
📜 SIMILAR VOLUMES
Ab initio calculations have been carried out for the T(3B,u) and V('BIu) states of ethylene in a planar nuclear conf@ration. A "double-zeta" gaussian basis, augmented by diffuse functions, was used. A wide variety of configuration interaction wavefunctions (including as many as 1605 configurations)