Table 1 Calculated vibrational efficacies with respect to the overall reactivity of these influential vibrational modes in the O–H/C–H/C–O dissociation
From: Vibrational control of selective bond cleavage in dissociative chemisorption of methanol on Cu(111)
Dissociation probabilities of (O–H/C–H/C–O) | 0.001 | 0.005 | 0.01 | 0.02 | 0.05 |
|---|---|---|---|---|---|
1ν1(O–H) | 1.62 | 1.64 | 1.72 | 1.97 | 2.66 |
1ν2(C–H) | 0.95 | 0.86 | 0.89 | 0.92 | 0.94 |
1ν3(C–H) | 1.10 | 1.00 | 1.01 | 1.01 | 1.01 |
1ν9(C–H) | 1.00 | 0.80 | 0.84 | 0.87 | 0.94 |
1ν8(C–O) | 5.13 | 5.00 | 4.21 | 4.15 | 5.25 |
2ν8(C–O) | 4.45 | 4.33 | 4.31 | 4.26 | 4.12 |
3ν8(C–O) | 3.57 | 3.37 | 3.45 | 3.76 | 4.31 |
