The ground-state energy of the negative hydrogen ion in a variety of plasma model environments has been calculated using a new pair function code which takes screening into account. The models that have been studied range from simple Debye screening to more realistic electron-ion potentials derived from density-functional theory.
The fluorescence mechanism of HBT-HBZ is investigated in this work. A fluorescent probe is used to detect HClO content in living cells and tap water, and its structure after oxidation by HClO (HBT-ClO) is discussed based on the density functional theory (DFT) and time-dependent density functional theory (TDDFT). At the same time, the influence of the probe conformation and the proton transfer site within the excited state molecule on the fluorescence mechanism are revealed. Combined with infrared vibrational spectra and atoms-in-molecules theory, the strength of intramolecular hydrogen bonds in HBT-HBZ and HBT-ClO and their isomers are demonstrated qualitatively. The relationship between the strength of intramolecular hydrogen bonds and dipole moments is discussed. The potential energy curves demonstrate the feasibility of intramolecular proton transfer. The weak fluorescence phenomenon of HBT-HBZ in solution is quantitatively explained by analyzing the frontier molecular orbital and hole electron caused by charge separation. Moreover, when strong cyan fluorescence occurs in solution, the corresponding molecular structure should be HBT-ClO(T). The influence of the intramolecular hydrogen bond formation site on the molecule as a whole is also investigated by electrostatic potential analysis.
A coupled channel theory of resonances has been formulated within the propagator approach of manybody theory and applied to the 1 .~3~' resonance of e-helium scattering. This system has previously been studied both experimentally and theoretically. Our results for the width of the resonance agree well with these earlier findings.
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