Case Studies Vibrationally Averaged Properties of Vinyl and Methyl Radicals

4 Case Studies Vibrationally Averaged Properties of Vinyl and Methyl Radicals [Pg.120]

In the following section, we will see that vibrational averaging plays a significant role in the computation of reliable hcc values for a number of interesting systems. Here, we just discuss vibrational averaging effects related to inversion at the radical center of typical n (methyl) and o (vinyl) radicals. [Pg.120]

TABLE 6.11 Harmonic and Anharmonic Contributions to hcc of Vinyl Radical Calculated at the PBE0/EPR-I1//PBE/6-311 + G(d,p) Level [Pg.120]

Direct COClrbutiOEi hydrogen Spin polatuelicn hydrogen [Pg.121]

FIGURE 6.4 (a) Energy variation (in kcal/mol) and hcc for carbon and hydrogen atoms as a function of the hydrogen out-of-plane angle in methyl radical. PBEO/EPR-II computations, (b) Decomposition of the total hcc in its direct and spin polarization contribution. [Pg.121]

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