Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
89 (1988), S. 2662-2667
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
T←S phosphorescence excitation spectra of benzaldehyde and its aldehyde deuterium derivative in methylcyclohexane at 4.2 K are analyzed in terms of canonical mixture of 105 Born–Oppenheimer vibronic wave functions of the nπ* and ππ* triplet states. Two perturbation terms are employed; one accounting for vibronic interactions, and the other for direct environmental coupling interactions between T1 and T2. A good simulation of the benzaldehyde-h6 T←S spectrum is thus obtained with the zeroth order origin level of T2(ππ*) lying 675 cm−1 above the zeroth order origin of T1(nπ*). The T←S spectrum of benzaldehyde-ld1 is also approximately simulated (the zeroth order ππ* origin is located 625 cm−1 above the zeroth order nπ* origin) but with some disparities from the observed vibronic profile. For comparison, vapor phase T←S spectra are also calculated as a function of the zeroth order energy separation.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455016
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