Premium
A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first‐row hydrides
Author(s) -
Daudel R.,
Goddard J. D.,
Csizmadia I. G.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560110111
Subject(s) - molecular orbital , atomic orbital , basis set , localized molecular orbitals , gaussian , molecular orbital theory , sto ng basis sets , atomic physics , chemistry , natural bond orbital , molecular physics , ab initio , linear combination of atomic orbitals , computational chemistry , molecule , physics , quantum mechanics , density functional theory , electron , organic chemistry
Ab initio calculations have been performed on selected first‐row hydrides with a large Gaussian basis set. Energy localized molecular orbitals ( LMO ' S ) were computed and analysed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components which may be associated with an MO , and the relationship between the sizes and energies of such orbitals was examined. It was found that a simple energy–size relationship exists for core LMO ' S but only approximately holds for bond LMO ' S .