A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first‐row hydrides | Zendy

Daudel R. | Zendy; Goddard J. D. | Zendy; Csizmadia I. G. | Zendy

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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 .

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