- molecular integrals
- Макаров: молекулярные интегралы
Универсальный англо-русский словарь. Академик.ру. 2011.
molecular integrals
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Molecular dynamics — (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules… … Wikipedia
Molecular Hamiltonian — In atomic, molecular, and optical physics as well as in quantum chemistry, molecular Hamiltonian is the name given to the Hamiltonian representing the energy of the electrons and nuclei in a molecule. This Hermitian operator and the associated… … Wikipedia
Common integrals in quantum field theory — There are common integrals in quantum field theory that appear repeatedly.[1] These integrals are all variations and generalizations of gaussian integrals to the complex plane and to multiple dimensions. Other integrals can be approximated by… … Wikipedia
Michael P. Barnett — Michael Peter Barnett (born 24 March 1929) is a theoretical chemist and computer scientist. He has developed mathematical and computer techniques for quantum chemical problems, and some of the earliest software for several other kinds of computer … Wikipedia
Gaussian orbital — In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules.… … Wikipedia
Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] 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.[2][3] The… … Wikipedia
analysis — /euh nal euh sis/, n., pl. analyses / seez /. 1. the separating of any material or abstract entity into its constituent elements (opposed to synthesis). 2. this process as a method of studying the nature of something or of determining its… … Universalium
Tight binding — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbat … Wikipedia
STO-nG basis sets — STO nG basis sets are the minimal basis sets, where n represents the number of primitive Gaussian functions comprising a single basis set. For minimal basis sets, the core and valence orbitals are represented by same number primitive Gaussian fu … Wikipedia
Hückel method — The Hückel method or Hückel molecular orbital method (HMO) proposed by Erich Hückel in 1930, is a very simple linear combination of atomic orbitals molecular orbitals (LCAO MO) method for the determination of energies of molecular orbitals of pi… … Wikipedia
Basis set (chemistry) — A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in… … Wikipedia
