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Indo‐Mo Model with s·p Separation
Author(s) -
Chen Cheng,
Ellison Frank O.,
Chang Mingtzon,
Chou Jinlung
Publication year - 1985
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.198500060
Subject(s) - chemistry , computational chemistry , ionization , differential (mechanical device) , field (mathematics) , fragment molecular orbital , property (philosophy) , molecular orbital , molecule , neglect , ionization energy , atomic physics , statistical physics , thermodynamics , pure mathematics , organic chemistry , physics , ion , philosophy , mathematics , epistemology , medicine , nursing
A newly developed self‐consistent‐field molecular orbital theory is described and tested. The intermediate neglect of differential overlap (INDO) approximation is used, and all interaction integrals are differentiated according to their dependence upon 2s and 2p AO's. The bonding parameter β l is reformulated so that the model is calibrated to only one specific molecular property, namely, the ionization energy of Hi. We expect that this model will not be biased toward any special families of molecules.