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Ab initio calculation and display of the rotary strength tensor in the random phase approximation. Method and model studies

โœ Scribed by Thomas Bondo Pedersen; Aage E. Hansen


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
476 KB
Volume
246
Category
Article
ISSN
0009-2614

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AB initio calculations of oscillator and
โœ Thomas D. Bouman; Aage E. Hansen ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 426 KB

Minimal basis set (STO4G) ab initio calculations in the randomphase approximation (RPA) are presented for the ordinary and rotatory intensities of the low-Iying electronic transitions of twisted cis-butadiene. and planar trams-butadiene. The formally equivalent intensities agree much better in the R