Equilibrium structure of LiCCH

A coupled-cluster study of LiCCH is presented to provide state-of-the-art c alculations for the equilibrium geometry of LiCCH and to supply vibration-r otation interaction constants, thus making possible the determination of an r(e) structure based on rotational constants from a recent microwave inves tigation of various isotopomers of LiCCH. The power of this combined experi mental and theoretical approach to accurate equilibrium geometries is empha sized. (C) 2000 John Wiley & Sons, Inc.