Tikhonov Denis S, Sueyoshi Colin J, Sun Wenhao, Xie Fan, Khon Maria, Gougoula Eva, Li Jiayi, Berggötz Freya, Singh Himanshi, Tonauer Christina M, Schnell Melanie
Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
Department of Chemistry, Amherst College, Amherst, MA 01002-5000, USA.
Molecules. 2024 Dec 12;29(24):5874. doi: 10.3390/molecules29245874.
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-D/def2-VP (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.
本手稿介绍了转动常数缩放因子的概念。这些因子旨在使计算得到的平衡转动常数更接近实验拟合的基态平均转动常数。针对几种理论水平进行了缩放因子的参数化，即DF-D/def2-VP（DF = B3LYP、PBE0，n = 3(BJ)、4，m = S、TZ）、PBEh-3c和r2SCAN-3c。所获得的缩放因子系统地提高了理论转动常数与实验转动常数之间的一致性。
