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Calibration Procedures for Orthogonal Superposition Rheology
Published on: November 18, 2020
Scaling of Rotational Constants
Denis S Tikhonov1, Colin J Sueyoshi2, Wenhao Sun1
1Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
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 r2SCAN-3c. The obtained scaling factors systematically improved the consistency between the theoretical and experimental rotational constants.
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