The anharmonic force field and equilibrium structure of HCN and HCP

Publisher Website
Google Scholar
Abstract
The quadratic, cubic, and quartic force field of HCN has been calculated by a least squares refinement to fit the most recent observed data on the vibration-rotation constants of HCN, DCN and H13CN. All of the observed parameters are fitted within their standard errors of observation. The corresponding parameters for other isotopic species are calculated. For HCP and DCP the more limited data available have been fitted to an anharmonic force field using constraints based on comparison with HCN. Using this force field the zero-point rotational constants B 0 have been corrected to obtain the equilibrium constants Be , and hence the equilibrium structure has been determined to be re (CH) = 1·0692(7) Å, and re (CP) = 1·5398(2) Å.

This publication has 13 references indexed in Scilit: