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. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
In chemistry, a hydride is formally the anion of hydrogen (H−), a hydrogen atom with two electrons. The term is applied loosely. At one extreme, all compounds containing covalently bound H atoms are called hydrides: water (H2O) is a hydride of oxygen, ammonia is a hydride of nitrogen, etc. For inorganic chemists, hydrides refer to compounds and ions in which hydrogen is covalently attached to a less electronegative element. In such cases, the H centre has nucleophilic character, which contrasts with the protic character of acids. The hydride anion is very rarely observed.
Silane (Silicane) is an inorganic compound with chemical formula SiH4. It is a colourless, pyrophoric, toxic gas with a sharp, repulsive, pungent smell, somewhat similar to that of acetic acid. Silane is of practical interest as a precursor to elemental silicon. Silane with alkyl groups are effective water repellents for mineral surfaces such as concrete and masonry. Silanes with both organic and inorganic attachments are used as coupling agents. They are commonly used to apply coatings to surfaces or as an adhesion promoter.
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.
Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold: due to relativistic effects, it is not silvery like most other metals.
Stannane or tin hydride is an inorganic compound with the chemical formula SnH4. It is a colourless gas and the tin analogue of methane. Stannane can be prepared by the reaction of SnCl4 and Li[AlH4].
In inorganic chemistry, chlorosilanes are a group of reactive, chlorine-containing chemical compounds, related to silane and used in many chemical processes. Each such chemical has at least one silicon-chlorine bond. Trichlorosilane is produced on the largest scale. The parent chlorosilane is silicon tetrachloride.
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants. Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn.
Zirconium(II) hydride is a molecular chemical compound with the chemical formula ZrH2. It is a grey crystalline solid or dark gray to black powder. It has been prepared by laser ablation and isolated at low temperature.
Dirac is a relativistic ab initio quantum chemistry program. The full name is Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations, in short PAM DIRAC. It is capable of calculating various molecular properties using the Hartree–Fock, MP2, density functional theory, configuration interaction and coupled cluster electronic structure theories. Dirac is one of the most successful general-purpose quantum chemistry packages that provides accurate description of relativistic effects in molecules, using the Dirac equation as its starting point. The program is available in source code form, at no cost, to the academic community.
Zinc hydride is an inorganic compound with the chemical formula ZnH2. It is a white, odourless solid which slowly decomposes into its elements at room temperature; despite this it is the most stable of the binary first row transition metal hydrides. A variety of coordination compounds containing Zn–H bonds are used as reducing agents, but ZnH2 itself has no common applications.
Polonium hydride (also known as polonium dihydride, hydrogen polonide, or polane) is a chemical compound with the formula PoH2. It is a liquid at room temperature, the second hydrogen chalcogenide with this property after water. It is very unstable chemically and tends to decompose into elemental polonium and hydrogen. It is a volatile and very labile compound, from which many polonides can be derived. Additionally, it is radioactive.
Scandium trihydride is an unstable molecular chemical compound with the chemical formula ScH3. It has been formed as one of a number of other molecular scandium hydride products at low temperature using laser ablation and identified by infrared spectroscopy. Scandium trihydride has recently been the subject of Dirac–Hartree–Fock relativistic calculation studies, which investigate the stabilities, geometries, and relative energies of hydrides of the formula MH3, MH2, or MH.
Binary compounds of hydrogen are binary chemical compounds containing just hydrogen and one other chemical element. By convention all binary hydrogen compounds are called hydrides even when the hydrogen atom in it is not an anion. These hydrogen compounds can be grouped into several types.
Indium trihydride is an inorganic compound with the chemical formula. It has been observed in matrix isolation and laser ablation experiments. Gas phase stability has been predicted. The infrared spectrum was obtained in the gas phase by laser ablation of indium in presence of hydrogen gas InH3 is of no practical importance.
Titanium(IV) hydride is an inorganic compound with the empirical chemical formula TiH
4. It has not yet been obtained in bulk, hence its bulk properties remain unknown. However, molecular titanium(IV) hydride has been isolated in solid gas matrices. The molecular form is a colourless gas, and very unstable toward thermal decomposition. As such the compound is not well characterised, although many of its properties have been calculated via computational chemistry.
Veli Pekka Pyykkö is a Finnish academic. He was professor of Chemistry at the University of Helsinki. From 2009–2012, he was the chairman of the International Academy of Quantum Molecular Science. He is known for his extension to the periodic table of elements, known as the Pyykkö model.
Digermane is an inorganic compound with the chemical formula Ge2H6. One of the few hydrides of germanium, it is a colourless liquid. Its molecular geometry is similar to ethane.
Mercury(II) hydride is an inorganic compound with the chemical formula HgH
2. It is both thermodynamically and kinetically unstable at ambient temperature, and as such, little is known about its bulk properties. However, it known as a white, crystalline solid, which is kinetically stable at temperatures below −125 °C (−193 °F), which was synthesised for the first time in 1951.
Group 14 hydrides are chemical compounds composed of hydrogen atoms and group 14 atoms.
