Density Functional Calculations.

In this section we present the results of Density Functional calculations, performed with the package ADF (Amsterdam Density Functional) [4]. Details for the calculations are presented in the Experimental section.

• DFT calculations on IrH(PH₃)₃(OH)⁺
• Geometrical Studies
• Electronic Structure Analysis. Mulliken Charges and Population Analysis.
• Bonding Energy Analysis between IrH(PH₃)₃(OH)⁺ and PF₃^-
• Total Energy Change as Function of the H-O-Ir angle.
• DFT calculations on IrH(PH₃)₃(SH)⁺
• Geometry Optimization.
• Mulliken Charge Analysis.

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