A comparative study of theoretical methods for calculating forbidden transitions

M.J.H. Kemper, A.M.C. Lemmens, H.M. Buck

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Samenvatting

In this study simple calculational methods for forbidden transitions are tested. Using different methods we calculated vibrationaly induced electronic transition moments. These D(Q) functions are, to a very good approximation, linear functions of the normal coordinates. A separate calculation of ground and excited state with a 4-31G basis set is the best alternative way to reproduce large basis set+CI results on formaldehyde. Contrary to older results, we show that in formaldehyde mode 5 (and in a less degree mode 6) contributes largely to the total np* oscillator strength. It is argued that the experimental determination of f-values should be reconsidered.
Originele taal-2Engels
Pagina's (van-tot)245-252
TijdschriftChemical Physics
Volume57
Nummer van het tijdschrift1-2
DOI's
StatusGepubliceerd - 1981

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