Similarity transference of molecular parameters. II. The bond distances, force constants and polar tensors of HC3N and HC5N

摘要

The similarity transference procedure is extended to the calculations of the geometries and vibrational frequencies of HC3N and HC5N. Similarity models are constructed using the experimental and STOhyphen;3G molecular orbital values of the bond distances and force constants of the HCN, C2H2, CH3CN, C4H2, CH3CCH, and C2N2reference molecules. Simple linear regression calculations based on these similarity models and using STOhyphen;3G values of the bond distances and force constants of HC3N result in estimates of the experimental bond distances and frequencies which have root mean square errors about an order of magnitude smaller than the one for the molecular orbital values. Similarity models for the bond distances and vibrational frequencies and intensities of HC5N are also reported.