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Bonding in the MO 2 transition‐metal diatomic molecule
Author(s) -
Castro Miguel,
Keller Jaime,
Mareca Pilar
Publication year - 2009
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.560200846
Subject(s) - valence bond theory , atomic orbital , orbital hybridisation , molecular orbital theory , chemistry , molecular orbital , three center two electron bond , linear combination of atomic orbitals , diatomic molecule , natural bond orbital , bond dissociation energy , chemical bond , atomic physics , molecular orbital diagram , localized molecular orbitals , dissociation (chemistry) , molecular physics , molecule , physics , computational chemistry , quantum mechanics , density functional theory , electron , organic chemistry
Abstract A spin polarized cellular multiple scattering calculation of the Mo 2 molecule is used to study the bond length, dissociation energy, energy eigenvalues, and chemical bonding. It is found that all orbitals are doubly occupied and of the bonding type. Then, the found ground state of the molecule is nonmagnetic and very stable. The contributions to the bonding of the d orbitals are discussed in terms of the overlaps for the different states, compared with the overlap of the 5 s orbitals. “Bonding” d orbitals are very different in type from bonding s orbitals, then it is not meaningful to speak in terms of multiple bonds when d orbitals are involved, unless the parentage, s, p , or d is explicitly specified.