首页 | 本学科首页   官方微博 | 高级检索  
     检索      


DFT calculation and Raman excitation profile studies of benzophenone molecule
Institution:1. Department of Physics, Gobardanga Hindu College, North 24-Parganas 743273, West Bengal, India;2. Department of Physics, University of Burdwan, Golapbag, Burdwan 713104, West Bengal, India;3. Department of Spectroscopy, Indian Association for the Cultivation of Science, Calcutta 700032, India;4. Department of Engineering Science, Haldia Institute of Technology, Haldia 721657, West Bengal, India;1. College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang, Jiangxi 330022, People''s Republic of China;2. Center of Analysis Test, Jiangxi Normal University, Nanchang, Jiangxi 330022, People''s Republic of China;1. School of Material Science and Engineering, Jilin Jianzhu University, Changchun 130118, China;2. Key Laboratory of Synthetic Rubber, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;1. Center for Molecular Systems and Organic Devices (CMSOD), Key Laboratory for Organic Electronics & Information Displays (KLOEID) and Institute of Advanced Materials (IAM), Nanjing University of Posts and Telecommunications, Nanjing, PR China;2. State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun, PR China;3. Jiangsu-Singapore Joint Research Center for Organic/Bio-Electronics & Information Displays, Institute of Advanced Materials, Nanjing Tech University, Nanjing, PR China;1. School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221 005, India;2. Department of Ceramic Engineering, Indian Institute of Technology (Banaras Hindu University), Varanasi 221 005, India;3. Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110 067, India;4. Industrial Membrane Research Institute, Department of Chemical and Biological Engineering, University of Ottawa, 161 Louis Pasteur St., Ottawa, ON KIN 6N5, Canada;5. Electro-Membrane Processes Division, Central Salt and Marine Chemicals Research Institute, Bhavnagar 364002, Gujarat, India
Abstract:Excitation profiles of different Raman bands of benzophenone molecule have been critically analysed. Structural and symmetry properties of the molecule in different electronic states have been investigated. The possibility of existence of an excited electronic state in the region bellow 200 nm has been explored. Calculations on isolated molecule in gas phase have been performed with the use of density functional theory to correlate the observed vibrational spectra. The time dependent density functional theory has used to determine the singlet excitation energies. The optimized structural parameters have also been computed.
Keywords:
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号