- semiempirical molecular orbital calculations
- Макаров: полуэмпирические расчёты методом молекулярных орбиталей
Универсальный англо-русский словарь. Академик.ру. 2011.
semiempirical molecular orbital calculations
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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
Per-Olov Löwdin — Infobox Scientist name = Per Olov Löwdin |300px image width = 200px caption = Photograph of Per Olov Löwdin. birth date = birth date|1916|10|28|mf=y birth place = Uppsala, Sweden death date = death date and age|2000|10|6|1916|10|28|mf=y death… … Wikipedia
chemical bonding — ▪ chemistry Introduction any of the interactions that account for the association of atoms into molecules, ions, crystals, and other stable species that make up the familiar substances of the everyday world. When atoms approach one another … Universalium
Extended Huckel method — The extended Hückel method is a semiempirical quantum chemistry method, developed by Roald Hoffmann since 1963. [Hoffmann, R. An Extended Hückel Theory. I. Hydrocarbons. J. Chem. Phys 1963, 39 , 1397 1412. doi|10.1063/1.1734456] It is based on… … Wikipedia
Champ de force (chimie) — Pour les articles homonymes, voir champ de force. Un champ de force peut par exemple être utilisé afin de minimiser l énergie d étirement de cette molécule d éthane. Dans le cadre de la m … Wikipédia en Français
Pariser–Parr–Pople method — In molecular physics, the Pariser–Parr–Pople method applies semi empirical quantum mechanical methods to the quantitative prediction of electronic structures and spectra, in molecules of interest in the field of organic chemistry. Previous… … Wikipedia
Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory … Wikipedia
Oxocarbon — An oxocarbon or oxide of carbon is an inorganic compound consisting only of carbon and oxygen.[1][2] The simplest and most common oxocarbons are carbon monoxide (CO) and carbon dioxide (CO2). Many other stable or metastable oxides of carbon are… … Wikipedia
