Toward Accurate Ab Initio Ground-State Potential Energy and Electric Dipole Moment Functions of Carbon Monoxide.

ABSTRACT: Accurate potential energy and electric dipole moment functions of the CO molecule in its ground electronic state X¹Σ⁺ have been obtained 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-pCVnZ, up to octuple-zeta quality. The scalar relativistic, adiabatic, and nonadiabatic effects were discussed. The ab initio predicted functions were compared with their experimentally derived counterparts.

SUBMITTER: Koput J 

PROVIDER: S-EPMC11500290 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature