Millimeter-wave spectroscopy and coupled cluster calculations for a new phosphorus-carbon chain: HC_5P

摘要

The linear, unstable HC_5P molecule has been detected for the first time in the pyrolysis products of phosphorus trichloride and toluene mixtures. Its rotational spectrum has been investigated in the millimeter-wave region (78-195 GHz) for the ground and v_11 = 1 excited state of both normal and deutered species. Accurate values of rotational, centrifungal distortion and q_11 l-type doubling constants have been obtained. The experimental work was assisted by coupled-cluster single double triplet [CCSD(T)] calculations, which provided accurate predictions for the equilibrium structure and the dipole moment of this new carbon chain, phosphorus bearing molecule.