On the accuracy of ab initio methods in predicting the electric dipole moment function of carbon monoxide

Abstract

Accurate electric dipole moment function of the CO molecule in its ground electronic state $X{}^1{\Sigma }^{+}$ has been determined using the single-reference coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented core-valence correlation-consistent basis sets, aug-cc-pCV$n$Z, up to octuple-zeta quality. The ab initio predicted function is compared with its experimentally-derived counterparts. The accuracy of applied theoretical methods is discussed.