High resolution absorption and magnetic rotation studies of the system of formaldehyde-d1

1983 ◽  
Vol 61 (7) ◽  
pp. 1073-1081 ◽  
Author(s):  
D. J. Clouthier ◽  
A. M. Craig ◽  
D. A. Ramsay

The 410, 430, and 410610 bands of the [Formula: see text] system of HDCO have been reinvestigated in absorption under high resolution. While the results confirm the earlier rotational analyses of Job et al. (1969), arguments are advanced for changing the assignment of the 777 cm−1 interval from ν3′ to ν6′.The bands have also been studied in magnetic rotation. Most of the activity is attributed to the magnetic dipole transition moment between the ground and excited singlet states, but some activity is assigned to singlet–triplet interactions. For the 430 band, a possible mechanism with ΔJ = 0, ΔN = 0, and ΔKa = 0 selection rules has been deduced.

1987 ◽  
Vol 109 ◽  
Author(s):  
Paul Tavan ◽  
Klaus Schulten

ABSTRACTWe apply the Pariser-Parr-Pople Hamiltonian to study many-electron excitations in polyenes and polyacetylene. The excited singlet states of polyenes, calculated by a multireference double excitation expansion, are classified as quasi-particle excitations, namely as triplet-triplet magnons and particle-hole excitons. From finite polyene spectra we derive approximate dispersion relations for these quasi-particles in the infinite polyene, i.e. polyacetylene.


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