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Transferability of Electronic Interaction Energies Between Localized Orbitals
Author(s) -
Shei TsungChing,
Pan KeeChuan
Publication year - 1979
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.197900009
Subject(s) - chemistry , transferability , localized molecular orbitals , atomic orbital , molecular orbital , molecule , basis set , linear combination of atomic orbitals , slater type orbital , computational chemistry , molecular physics , chemical physics , atomic physics , density functional theory , quantum mechanics , electron , physics , statistics , mathematics , logit , organic chemistry
Localized molecular orbitals have been shown to be transferable among structurally‐related molecules. We further show that the electronic energies between localized orbitals are transferable and their magnitude can be estimated. A set of parameters of group interaction energies are established from the analysis of small molecules. Use of these parameters is demonstrated successfully for large molecules.