| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591708 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
Two hybrid density functionals (B3LYP & B3P86) have been used to study AlH2, HAlCl, ClAlCl, HAlNH2, HAlCH3, HAlOH, Al(OH)2 and C2H4Al radicals. Estimated properties of bond critical points (i.e. Ï(rc) and â½2Ï(rc)) have been used to discuss the bonding interactions in these systems. Predicted isotropic hyperfine coupling constants for Al (which ranges from 11 to 573Â G), Cl, N and H are in good agreement with experiment.
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Physical and Theoretical Chemistry
Authors
P.K. Shukla, N.K. Ray,