In:
The Journal of Chemical Physics, AIP Publishing, Vol. 69, No. 3 ( 1978-08-01), p. 1030-1037
Kurzfassung:
The pure electronic T1←S0 transition of naphthoquinone single crystals has been investigated in electric and magnetic fields. The factor group states have been assigned ; their energies with respect to their mean value at 20 238 cm−1 are as follows: Bu=−1.20 cm−1; Ag=−0.54 cm−1; Au=+0.45 cm−1; Bg=+1.29 cm−1. The molecular spin splitting parameters have been evaluated from the measured crystals spin splittings as follows: X=0 cm−1 Y=−0.16 cm−1 Z=+0.16 cm−1. The molecular triplet state in the crystal is assigned as a superposition of the two n–π* states of the free molecule: ‖T1≳ =‖n–π*3B2≳−0.08‖n–π*3A2≳. This assignment is in agreement with the observed polarization and intensity distribution among the spin sublevels; it also explains the direction of the change of dipole moment upon excitation which—in the crystal—does not coincide with the polar axis of the molecule and makes it possible to determine its sign along the polar axis of the free molecule.
Materialart:
Online-Ressource
ISSN:
0021-9606
,
1089-7690
Sprache:
Englisch
Verlag:
AIP Publishing
Publikationsdatum:
1978
ZDB Id:
3113-6
ZDB Id:
1473050-9
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