Studied molecules: ethene, benzene, coronene, fullerene, and circumcoronene. The different colors in benzene, coronene, and circumcoronene indicate the atoms for which the splittings were calculated as the tensor is different for the different carbon atoms.
for ethene at 514.5 nm at the HF level using co and cc basis sets with different numbers of basis functions .
as a function of laser frequency in ethene. (a) Basis-set dependence (co-1–co-3) at the BHandHLYP DFT level. (b) Dependence on the correlation method at the co-2 basis-set level.
as a function of laser frequency in different hydrocarbon systems using the co-2 basis and BHandHLYP (co-3 basis for fullerene and circumcoronene). A change in sign occurs in for circumcoronene at (694.3 nm).
Calculated laser-induced NMR splitting, , using BHandHLYP for hydrocarbons for frequencies around optical resonances: (a) , (b) , (c) , (d) , and (e) . The co-2 basis set was used for all molecules except fullerene and circumcoronene, for which the co-3 basis was used.
Isotropic laser-induced NMR splittings, (in ), at the standard laser beam wavelengths in hydrocarbon systems using different basis sets and methods.
CPL for obtaining splittings of 1 mHz in an isotropically tumbling sample with a laser wavelength of 488.8 nm and wavelengths approaching optical resonance energies for the different systems. Data for the isotropically rotationally averaged obtained with BHandHLYP and the co-2 basis (co-3 basis for fullerene and circumcoronene) are used.
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