Research Article

Formation of Van Der Waals Complexes in Concerted Unimolecular Elimination Processes

Table 2

The frequencies (in cmāˆ’1) of the complex in comparison with the corresponding ones in free H2O (at CAM-B3LYP/aug-ccPVDZ level of theory). In parenthesis the value of peak intensity is also presented (KM/mole).

ComplexFree H2OAssignment

1624.0 (33)1612.0 (76)HOH bend
3754.5 (201)3835.7 (7)OH sym. stretch
3915.4 (130)3944.7 (73)OH asym. stretch