Journal ArticleDOI
Negative ions of polar molecules
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In this paper, the influence of a molecule's dipole moment on its ability to capture an electron into a stable bound state is examined, and it is proved that, in the fixed-nuclei approximation, a value greater than 1·625 Debye for the Dipole moment suffices to guarantee the existence of a discrete spectrum of negative ion states.Abstract:
The influence of a molecule's dipole moment on its ability to capture an electron into a stable bound state is examined. It is proved that, in the fixednuclei approximation, a value greater than 1·625 Debye for the dipole moment suffices to guarantee the existence of a discrete spectrum of negative ion states. Implications for Hartree-Fock calculations of negative ions are discussed. The interaction of electronic, vibrational and rotational motions in negative dipolar ions is studied, and conclusions are drawn for real molecules.read more
Citations
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Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
TL;DR: In this article, the optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock and second order perturbation theory (for n=2-4) levels of theory with an augmented correlation consistent double zeta basis set.
Journal ArticleDOI
Characterization of the Interface Dipole at Organic/ Metal Interfaces
Xavier Crispin,Victor Geskin,Annica Crispin,Jérôme Cornil,Roberto Lazzaroni,William R. Salaneck,Jean-Luc Brédas +6 more
TL;DR: The analysis shows that the charge injection barrier in devices can be tuned by modulating various parameters: the chemical potential of the bare metal, the metal surface dipole, and the ionization potential and electron affinity of the organic layer.
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Anion spectroscopy of uracil, thymine and the amino-oxo and amino-hydroxy tautomers of cytosine and their water clusters
TL;DR: In this paper, different forms of electron binding in the mass-selected and cooled nucleobases uracil, thymine and cytosine and their water clusters were investigated and the photodetachment angle dependence of these states showed mostly p-wave detachment, which confirmed the predicted predominant s-character of the electronic wave function of dipole-bound states.
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Vibrational excitation of polar molecules by electron impact. I. Threshold resonance in HF and HCl
TL;DR: In this article, a cross-beam method was used to study vibrational excitation of HF and HCl by electron impact at very low collision energies, and the absolute cross sections reached values of 10-15 cm2 for the threshold peaks in the nu = 1 channel.
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Electron solvation in finite systems: femtosecond dynamics of iodide. (Water)n anion clusters
TL;DR: Comparison of the FPES of I-(D2O)n with I-(H2 O)n indicates more rapid solvation in the H2O clusters, showing characteristics associated with electron solvation dynamics in bulk water.
References
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Elementary quantum chemistry
TL;DR: A composite approach to quantum chemistry, combining conceptual material with formal mathematics, is presented in this paper, where the Schrodinger wave equation, the quantum theory of angular momentum, molecular structure and the electronic structure of linear and non-linear molecules are discussed.
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Electron Capture by Polar Molecules
TL;DR: In this paper, it was shown that electron capture in the electric dipole field of polar molecules cannot possibly occur, if the molecules have an electric dipoles moment smaller than the critical value, regardless of the size of the dipole.