1. Scaling of Rotational Constants.
- Author
-
Tikhonov, Denis S., Sueyoshi, Colin J., Sun, Wenhao, Xie, Fan, Khon, Maria, Gougoula, Eva, Li, Jiayi, Berggötz, Freya, Singh, Himanshi, Tonauer, Christina M., and Schnell, Melanie
- 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 = B 3 LYP , PBE 0 , n = 3 (BJ) , 4 , m = S , TZ ), PBEh-3c, and r 2 SCAN-3c. The obtained scaling factors systematically improved the consistency between the theoretical and experimental rotational constants. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF