منابع مشابه
Energetics and Vibrational Frequencies of Interstitial H2 Molecules in Semiconductors
The incorporation of H2 molecules on interstitial sites in various semiconductors is investigated using a density-functional-pseudopotential approach. The vibrational frequency of the interstitial molecules is shifted down compared to the free molecule. The results confirm a recent assignment of Raman lines to interstitial H2 in GaAs [Vetterhöffer et al., Phys. Rev. Lett. 77, 5409 (1996)], but ...
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It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...
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As a step towards a more realistic modeling of vibrations in single-molecule devices, we investigate the effects of charge-dependent vibrational frequencies and anharmonic potentials on electronic transport. For weak phonon relaxation, we find that in both cases vibrational steps split into a multitude of substeps. This effectively leads to a bias-dependent broadening of vibrational features in...
متن کاملInfluence of parity violating weak nuclear potentials on vibrational and rotational frequencies in chiral molecules
We study the effect of parity violation on the vibrational and rotational frequencies of CHBrClF. We report the parity violating potentials as a function of reduced normal coordinates for all nine internal vibrational modes omega(1) to omega(9), using our new, accurate multiconfigurational-linear response (RPA and complete-active-space self-consistent field) approach. All modes omega(i) show a ...
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Vibrational relaxation of trapped molecules due to collisions with cold atoms is investigated using the results of quantum-mechanical scattering calculations. Trap loss is analyzed using an exactly solvable kinetic model that includes direct collisional quenching and an indirect process of vibrational predissociation. At low atom density, the relaxation is due primarily to collisional quenchin...
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ژورنال
عنوان ژورنال: Nature
سال: 1936
ISSN: 0028-0836,1476-4687
DOI: 10.1038/138290a0