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e. Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking ...
v. t. e. In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under ...
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. In a mathematical sense, these wave functions are the basis set of functions, the basis ...
e. In atomic physics and quantum chemistry, the Aufbau principle ( / ˈaʊfbaʊ /, from German: Aufbauprinzip, lit. ' building-up principle '), also called the Aufbau rule, states that in the ground state of an atom or ion, electrons first fill subshells of the lowest available energy, then fill subshells of higher energy.
Stereochemistry. Stereochemistry, a subdiscipline of chemistry, involves the study of the relative spatial arrangement of atoms that form the structure of molecules and their manipulation. [1] The study of stereochemistry focuses on the relationships between stereoisomers, which by definition have the same molecular formula and sequence of ...
Chirality (chemistry) Two enantiomers of a generic amino acid that are chiral. ( S )-Alanine (left) and ( R )-alanine (right) in zwitterionic form at neutral pH. In chemistry, a molecule or ion is called chiral ( / ˈkaɪrəl /) if it cannot be superposed on its mirror image by any combination of rotations, translations, and some conformational ...
Electron configuration. In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. [1] For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s, and 2p subshells are occupied by ...
In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively. HOMO and LUMO are sometimes collectively called the frontier orbitals, such as in the frontier molecular orbital theory .