## An all-valenceclectron CI treatment is reported for the low-lying valence and Rydberg states of butadicne. AII singIyand doubly-excited configurations rclativc to a series of the leading terms in a given CI expansion are taken into account, with resulting secular equation orders of as high as 1
The electronic structure of trans-butadiene
โ Scribed by N. Tyutyulkov; R. Vodenicharov; G. Khibaum
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1965
- Tongue
- English
- Weight
- 185 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0022-4766
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๐ SIMILAR VOLUMES
The variations of the geometrical (bond lengths and angles), electronic (dipole moment magnitude and orientation) and chemical (acidity) data whi-h are experimentally observed when going from the cis to the frets isomer of nitrous acid are fully reproduced within the fmmework of semi-empiricnl CNDO/
CNDO calculations have been performed on chiral derivatives of tram-1-(indan-l-ylidene)-indane. a stiff tram-stilbene analogue. The results are in complete agreement with the recently published UV and CD spectra of these compounds and allow state assignments down to 225 nm. The calculations are rele