The microwave spectrum of cyanophosphine, H 2PCN

Abstract

The rotational spectra of cyanophosphine, H 2PCN, have been measured between 10 and 42.5 GHz by Fourier transform microwave spectroscopy. The rotational constants, centrifugal distortion constants, the 14N quadrupole coupling constant, and the nuclear spin–rotation coupling constants of 31P have been determined. Density functional ab initio calculations were performed, and the calculated values of the molecular constants are in excellent agreement with our experimentally determined results. The spectra of three isotopomers were measured, H 2P 12C 14N, H 2P 13C 14N, and H 2P 12C 15N. The derived r 0 structure is quite comparable to the ab initio predicted H 2PCN equilibrium geometry.