Work

Scaling of Rotational Constants

Year: 2024

Type: article

Abstract: This manuscript introduces the concept of scaling factors for rotational constants. These factors are designed to bring computed equilibrium rotational constants closer to experimentally fitted ground-state-averaged rotational constants. The parameterization of the scaling factors was performed for several levels of theory, namely DF-Dn/def2-mVP (DF=B3LYP,PBE0, n=3(BJ),4, m=S,TZ), PBEh-3c, and r⁢2SCAN-3c. The obtained scaling factors systematically improved the consistency between the theoretical and experimental rotational constants.

Source: Molecules

DOI: 10.3390/molecules29245874