Dipole moment derivatives and infrared intensities in fluoromethanes |
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| Affiliation: | 1. College of Science, Xihua University, Chengdu 610039, China;2. 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;3. College of Advanced Interdisciplinary Studies, National University of Defense Technology, Changsha 410073, China;4. State Key Laboratory of Quantum Optics and Quantum Optics Devices, Laser Spectroscopy Laboratory, College of Physics and Electronics Engineering, Shanxi University, Taiyuan 030006, China |
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| Abstract: | The results of ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in fluoromethanes are reported. The theoretical polar tensors are analyzed into the net charge, charge-flux, and overlap contibutions. The effective term-charge is defined. The hydrogen atom effective term-charge appears to be transferable among the fluoromethane molecules. In the CNDO limit, the fluorine atom effective term-charge also seems to be insensitive to the detailed molecular structure. |
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