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A population analysis based on hybrid orbitals
Author(s) -
Ming Li
Publication year - 1990
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.560380409
Subject(s) - cndo/2 , localized molecular orbitals , atomic orbital , molecular orbital , slater type orbital , dipole , orbital overlap , molecular orbital theory , mulliken population analysis , linear combination of atomic orbitals , natural bond orbital , basis set , chemistry , computational chemistry , atomic physics , molecular physics , physics , quantum mechanics , density functional theory , molecule , electron
By a way of partitioning of Mulliken overlap populations, the hybrid orbitals of central atoms and ligands are obtained by the CNDO method. The dipole moments of some hybrids are calculated using the hybrid orbitals obtained, and they are mostly in accordance with experimental values. In addition, overlap integrals may be decomposed into components, and then σ, π, and δ hybrid orbitals can be obtained.