Toward Accurate\nAb Initio Ground-State Potential Energy\nand Electric Dipole Moment Functions of Carbon Monoxide

Accurate potential energy and electric dipole moment\nfunctions\nof the CO molecule in its ground electronic state X<sup>1</sup>Σ<sup>+</sup> have been obtained using the single-reference coupled-cluster\napproach, up to the CCSDTQP level of approximation, in conjunction\nwith the augmented core–valence correlation-consistent basis\nsets, aug-cc-pCV<i>n</i>Z, up to octuple-zeta quality. The\nscalar relativistic, adiabatic, and nonadiabatic effects were discussed.\nThe ab initio predicted functions were compared with their experimentally\nderived counterparts.