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A study of molecular one‐electron properties in terms of localized molecular orbital components
Author(s) -
Goddard John D.,
Czizmadia Imre 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.560120112
Subject(s) - molecular orbital , basis set , localized molecular orbitals , electron , atomic orbital , chemistry , molecule , basis (linear algebra) , electron density , chemical physics , molecular physics , atomic physics , molecular orbital theory , computational chemistry , physics , density functional theory , quantum mechanics , mathematics , geometry , organic chemistry
A number of molecular one‐electron progperties have been analyzed by partitioning their electronic components over energy localized molecular orbitals ( LMO ). The ammonia and ethane molecules, calculated in an Approximately double zeta qualtiy basis set, were considered. The partitioning of the electronic components of certain one‐electron properteies over LMO allows a quantitative rationalization of the sensitivity of certain properties to basis set effects due to the differeing degree of difficulty of accurately determining different LMO as measures of the molecular electron density.