The Effect of Intramolecular Interactions on the Transferability Properties of Localized Descriptions of Chemical Groups
作者： Rosanna Bonaccorsi , Caterina Ghio , Eolo Scrocco , Jacopo Tomasi
关键词: Computational chemistry 、 Atomic orbital 、 Chemical groups 、 Chemistry 、 Intramolecular force 、 Statistical physics 、 Simple (abstract algebra) 、 Substitution (logic) 、 Representation (mathematics) 、 Group (mathematics) 、 Wave function
摘要: Starting from a localized description of molecular wavefunctions, approximate descriptions chemical groups are obtained. The degree conservation these representations is verified over fairly large number compounds by using different tests, which it seen that the influence intramolecular interactions strong enough to necessitate inclusion effects in systems terms transferable models groups. Further analyses demonstrate intragroup can be approximated, good precision, classical only. usefulness zeroth order representation group nonorthogonal orbitals, coupled an evaluation interactions, discussed, and simple computational method for changes reaction barriers due substitution given framework briefly outlined.
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