Forsung Chi Mbapeh Ivo, Kempf Sarah C Galleguillos, Jensen Per
FB C-Physikalische und Theoretische Chemie, Bergische Universität , D-42097 Wuppertal, Germany.
J Phys Chem A. 2015 Oct 1;119(39):10112-23. doi: 10.1021/acs.jpca.5b07410. Epub 2015 Sep 18.
We refine analytical representations of the potential energy surfaces for the 1 (2)A', 2 (2)A', and 1 (2)A″ electronic states of BeOH in simultaneous least-squares fittings of experimental and ab initio data. These optimizations are carried out with the MORBID and RENNER programs, using input data from Mascaritolo, Merritt, Heaven, and Jensen (Experimental and Theoretical Characterization of the 2(2)A'-1(2)A' Transition of BeOH/D. J. Phys. Chem. A. 2013, 117, 13654-13663). With the refined potential energy surfaces, we make predictions of energy levels for BeOH/D that have not been experimentally determined so far. We hope that these predictions will permit further assignments to be made in the electronic spectra of BeOH/D.
我们在对实验数据和从头算数据进行同步最小二乘拟合时，对BeOH的1(2)A'、2(2)A'和1(2)A″电子态的势能面进行了分析表征优化。这些优化是使用MORBID和RENNER程序进行的，输入数据来自Mascaritolo、Merritt、Heaven和Jensen（《BeOH的2(2)A'-1(2)A'跃迁的实验和理论表征》/D. J. 物理化学杂志A. 2013年，117卷，13654 - 13663页）。利用优化后的势能面，我们对迄今为止尚未通过实验确定的BeOH/D的能级进行了预测。我们希望这些预测将有助于在BeOH/D的电子光谱中进行进一步的谱线归属。
