Journal ArticleDOI
Electronic Structure of Dipole-Bound Anions
TLDR
In this article, the second-order dispersion interaction between the loosely bound electron and the electrons of the neutral host should be included into physical models of dipole-bound anions, and a slow convergence of the Moller−Plesset series for electron binding energies is documented.Abstract:
Dipole-bound anionic states of HCN, (HF)2, CH3CN, C3H2, C4H2, C5H2, and stretched CH3F are studied using extended one-electron basis sets at the coupled cluster level of theory with single, double, and noniterative triple excitations (CCSD(T)). Orbital relaxation and electron correlation corrections to the Koopmans' theorem prediction of electron binding energy are analyzed, and a physical interpretation of low-order corrections is proposed. It is demonstrated that the second-order dispersion interaction between the loosely bound electron and the electrons of the neutral host should be included into physical models of dipole-bound anions. Higher-order electron correlation corrections are also found to be important, and a slow convergence of the Moller−Plesset series for electron binding energies is documented. Modifications of the potential energy surfaces of the above polar molecules upon electron attachment are studied at the second-order Moller−Plesset level, and Franck−Condon factors for the anion/neu...read more
Citations
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
TL;DR: Results including the empirical dispersion term are clearly superior to all pure density functionals investigated and even surpass the MP2/cc‐pVTZ method.
Journal ArticleDOI
Structure and reactions of quantum halos
TL;DR: In this article, the basic principles of the physics of quantum halo systems, defined as bound states of clusters of particles with a radius extending well into classically forbidden regions, are discussed.
Journal ArticleDOI
Non-covalent interactions in biomacromolecules
Jiří Černý,Pavel Hobza +1 more
TL;DR: The role of H-bonding and stacking interactions in the stabilisation of DNA, oligopeptides and proteins is described, and the importance of London dispersion energy is shown.
Journal ArticleDOI
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.
Journal ArticleDOI
Theory of dipole-bound anions
Kenneth D. Jordan,Feng Wang +1 more
TL;DR: A one-electron Drude model to describe excess electrons interacting with polar molecules is reviewed and the major electron correlation contribution may be viewed as a dispersion interaction between the excess electron and the electrons of the molecule or cluster.
References
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
TL;DR: In this article, the authors present convergence properties of Multipole Expansion of Intermolecular Interaction Operator (MEI) and van der Waals constants (VWC).
Journal ArticleDOI
Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations
Journal ArticleDOI
The Capture of Negative Mesotrons in Matter
Enrico Fermi,Edward Teller +1 more
TL;DR: In this paper, a detailed discussion of the energy loss of negative mesotrons in matter is presented, and the energy range considered is from +2000 ev to the lowest quantized orbit of the mesotron.