Ab initio predictions on the rotational spectra of carbon-chain carbene molecules

Abstract

We predict rotational constants for the carbon-chain molecules H2C(C)nC, n = 3-8, using ab initio computations, observed values for the earlier members in the series, H2CCC and H2CCCC with n = 1 and 2, and empirical geometry corrections derived from comparison of computation and experiment on related molecules. H2CCC and H2CCCC have already been observed by radioastronomy; higher members in the series, because of their large dipole moments, which we have calculated, are candidates for astronomical searches. Our predictions can guide searches and assist in both astronomical and laboratory detection. © 1992.