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The dihydrogen cation is of great historical, theoretical, and experimental interest. Historically it is of interest because, having only one electron, the equations of quantum mechanics that describe its structure can be solved approximately in a relatively straightforward way, as long as the motion of the nuclei and relativistic and quantum ...
Quantum chemistry, a branch of theoretical chemistry, deals with the application of quantum mechanics to questions in chemistry ... Dihydrogen cation; DIIS;
This cleavage can be either reversible or irreversible, depending on the substituents on the DBA dianion, and the reaction rate is strongly influenced by the coordinating capability of the counter-cation. Computational results suggest that the addition of dihydrogen is a concerted process.
This approximation to the nuclear motion problem, described in 3N mass-weighted Cartesian coordinates, became standard in quantum chemistry, since the days (1980s-1990s) that algorithms for accurate computations of the Hessian F became available. Apart from the harmonic approximation, it has as a further deficiency that the external (rotational ...
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. [1]
MO diagram of dihydrogen Bond breaking in MO diagram. The smallest molecule, hydrogen gas exists as dihydrogen (H-H) with a single covalent bond between two hydrogen atoms. As each hydrogen atom has a single 1s atomic orbital for its electron, the bond forms by overlap of these two atomic orbitals. In the figure the two atomic orbitals are ...
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. [1] In quantum mechanics, electron configurations of atoms are described as wavefunctions.
An often studied dihydrogen complex of iron, [HFe(H 2)(dppe) 2] +. The usual method for characterization is 1 H NMR spectroscopy. The magnitude of spin–spin coupling, J HD, is a useful indicator of the strength of the bond between the hydrogen and deuterium in HD complexes. For example, J HD is 43.2 Hz in HD but 33.5 Hz in W(HD)(CO) 3 (P i Pr ...