Amphoteric behavior of hydrogen (H+1 and H−1) in complex hydrides from van der Waals interaction-including ab initio calculations
نویسندگان
چکیده
منابع مشابه
Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complex.
An intermolecular potential energy surface for He(2)Br(2) complex in the ground state is calculated at the levels of fourth-order (MP4) Moller-Plesset and coupled-cluster [CCSD(T)] approximations, using large-core pseudopotential for Br atoms and the aug-cc-pV5Z basis set for He. The surface is characterized by three minima and the minimum energy pathways through them. The global minimum corres...
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The aniline–neon van der Waals complex has been investigated from a theoretical point of view. The intermolecular distance, structure and rotational constants in the ground electronic state have been obtained by ab initio calculations using second-order Møller–Plesset (MP2) theory. The potential energy surface has also been determined. It has been found that two conformers exist: the anti, wher...
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The interaction between charged particles via the Coulomb interaction is one of the most important features in physics and is familiar to any student of the subject. The way in which electrons and protons bind to form the hydrogen atom is also well known and is a staple of any quantum mechanics course. However, less familiar is the interaction between such bound systems at separation R, which i...
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ژورنال
عنوان ژورنال: Journal of Materials Chemistry A
سال: 2019
ISSN: 2050-7488,2050-7496
DOI: 10.1039/c8ta11685g