【刊名】Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
【作者单位】Affiliations 1 Department of Physics, Taiyuan Normal University, Jinzhong 030619, China; Institute of Computational and Applied Physics, Taiyuan Normal University, Jinzhong 030619, China. 2 Zhejiang Laboratory, Hangzhou 311100, China. 3 School of Materials Science and Engineering, Taizhou University, Taizhou 318000, China. Electronic address: gaonan@tzc.edu.cn.
【摘要】 The vibrational and thermodynamic properties of energetic materials are critical to understand their structure responses at finite temperature. In this work, the zero-point energy and temperature effects are incorporated into dispersion-corrected de...
