The anharmonic force field of HCN and HCP
Strey, G. and Mills, I. (1973) The anharmonic force field of HCN and HCP. Journal of Molecular Physics, 26 (1). pp. 129-139. ISSN 0026-8976
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To link to this item DOI: 10.1080/00268977300101441
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 B0 have been corrected to obtain the equilibrium constants Be, and hence the equilibrium structure has been determined to be re(CH) = 1•0692(7)A, and re(CP) = 1•5398(2)A.