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Volumn 101, Issue 49, 1997, Pages 9551-9559

Theoretical analysis of the bonding between CO and positively charged atoms

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BOND STRENGTH (CHEMICAL); CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONIC STRUCTURE; PROTONS; QUANTUM THEORY;

EID: 0031553346     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972657l     Document Type: Article
Times cited : (221)

References (79)
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    • +, which have strong contributions from the movement of the proton.
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    • 31 The measured dipole moment is the resulting vector along the C-O axis from the 3-dimensional charge distribution, which has a significant concentration at oxygen in the π-region. The charge distribution of the σ-symmetric HOMO of CO, which has its largest extension at the more diffuse carbon end, overcompensates because of its shape the higher charge concentration at the more compact oxygen atom.
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    • The change of the polarization of the molecular orbitals can also be given for the canonical orbitals. The use of localized orbitals facilitates the discussion, because only two orbitals, one σ and one degenerate π orbital need to be considered.
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