Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Post-transition metalThe metallic elements in the periodic table located between the transition metals to their left and the chemically weak nonmetallic metalloids to their right have received many names in the literature, such as post-transition metals, poor metals, other metals, p-block metals and chemically weak metals. The most common name, post-transition metals, is generally used in this article. Physically, these metals are soft (or brittle), have poor mechanical strength, and usually have melting points lower than those of the transition metals.
Ab initio quantum chemistry methodsAb 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.
MoleculeA molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.
Main-group elementIn chemistry and atomic physics, the main group is the group of elements (sometimes called the representative elements) whose lightest members are represented by helium, lithium, beryllium, boron, carbon, nitrogen, oxygen, and fluorine as arranged in the periodic table of the elements. The main group includes the elements (except hydrogen, which is sometimes not included) in groups 1 and 2 (s-block), and groups 13 to 18 (p-block).
Group 3 elementGroup 3 is the first group of transition metals in the periodic table. This group is closely related to the rare-earth elements. It contains the four elements scandium (Sc), yttrium (Y), lutetium (Lu), and lawrencium (Lr). The group is also called the scandium group or scandium family after its lightest member. The chemistry of the group 3 elements is typical for early transition metals: they all essentially have only the group oxidation state of +3 as a major one, and like the preceding main-group metals are quite electropositive and have a less rich coordination chemistry.
Group 12 elementGroup 12, by modern IUPAC numbering, is a group of chemical elements in the periodic table. It includes zinc (Zn), cadmium (Cd), mercury (Hg), and copernicium (Cn). Formerly this group was named IIB (pronounced as "group two B", as the "II" is a Roman numeral) by CAS and old IUPAC system. The three group 12 elements that occur naturally are zinc, cadmium and mercury. They are all widely used in electric and electronic applications, as well as in various alloys.
Transition metalIn chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.
Group 6 elementGroup 6, numbered by IUPAC style, is a group of elements in the periodic table. Its members are chromium (Cr), molybdenum (Mo), tungsten (W), and seaborgium (Sg). These are all transition metals and chromium, molybdenum and tungsten are refractory metals. The electron configuration of these elements do not follow a unified trend, though the outermost shells do correlate with trends in chemical behavior: "Group 6" is the new IUPAC name for this group; the old style name was "group VIB" in the old US system (CAS) or "group VIA" in the European system (old IUPAC).
Group 5 elementGroup 5 is a group of elements in the periodic table. Group 5 contains vanadium (V), niobium (Nb), tantalum (Ta) and dubnium (Db). This group lies in the d-block of the periodic table. This group is sometimes called the vanadium group or vanadium family after its lightest member; however, the group itself has not acquired a trivial name because it belongs to the broader grouping of the transition metals.
