A review of quantum chemical methods for treating energetic molecules

Abstract

As a necessary tool for understanding, prediction, and design (especially on a microscopic scale), Quantum chemical (QC) methods have a profound impact on the field of energetic materials (EMs). This study focuses upon the QC methods applicable to energetic molecules and their related applications. They generally include the Hartree-Fock method, semi-empirical QC methods, density functional theory (DFT), and high-accuracy ab initio methods. This study includes a detailed discussion about the application scope and accuracy of the descriptions of the geometric structure, electronic structure, thermodynamic property, and reactivity of energetic molecules. Additionally, this study stresses machine learning combined with DFT calculations that becomes increasingly popular as an important way to establish models for accurate property predictions. This work is expected to be instructive and constructive for the use of QC methods in EM study.