Spectroscopy learning: A machine learning method for study diatomic vibrational spectra including dissociation behavior
Shanshan Long,
Jia Fu,
Jun Jian,
Zhixiang Fan,
Qunchao Fan,
Feng Xie,
Yi Zhang,
Jie Ma
Affiliations
Shanshan Long
College of Science, Xihua University, Chengdu 610039, China
Jia Fu
College of Science, Xihua University, Chengdu 610039, China; Corresponding author.
Jun Jian
College of Science, Xihua University, Chengdu 610039, China
Zhixiang Fan
College of Science, Xihua University, Chengdu 610039, China
Qunchao Fan
College of Science, Xihua University, Chengdu 610039, China
Feng Xie
Institute of Nuclear and New Energy Technology, Collaborative Innovation Center of Advanced Nuclear Energy Technology, Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education, Tsinghua University, Beijing 100084, China
Yi Zhang
College of Advanced Interdisciplinary Studies, National University of Defense Technology, Changsha 410073, China
Jie Ma
State Key Laboratory of Quantum Optics and Quantum Optics Devices, Laser Spectroscopy Laboratory, College of Physics and Electronics Engineering, Shanxi University, Taiyuan 030006, China
Molecular spectroscopy plays an important role in the study of physical and chemical phenomena at the atomic level. However, it is difficult to acquire accurate vibrational spectra directly in theory and experiment, especially these vibrational levels near the dissociation energy. In our previous study (Variational Algebraic Method), dissociation energy and low energy level data are employed to predict the ro-vibrational spectra of some diatomic system. In this work, we did the following:1) We expand the method to a more rigorous combined model-driven and data-driven machine learning approach (Spectroscopy Learning Method).2) Extracting information from a wide range of existing data can be used in this work, such as heat capacity.3) Reliable vibrational spectra and dissociation energy can be predicted by using heat capacity and the reliability of this method is verified by the ground states of CO and Br2 system.
