The ab initio calculated molecular structures,force fields and vibrational frequencies of some organic azides |
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| Affiliation: | 1. Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy Materials, School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, Guangxi, China;2. Guangxi Key Lab of Wireless Wideband Communication and Signal Processing, School of Information and Communication, Guilin University of Electronic Technology, Guilin 541004, Guangxi, China;3. Department of Orthopedics, Guangdong Provincial People''s Hospital (Guangdong Academy of Medical Sciences), Southern Medical University, Guangzhou 510080, Guangdong, China;4. Guilin Electrical Equipment Scientific Research Institute Co. Ltd., Guilin 541004, Guangxi, China;5. Guangxi Key Laboratory of Precision Navigation Technology and Application, Guilin University of Electronic Technology, Guilin 541004, China |
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| Abstract: | Double zeta basis molecular calculations were carried out on the hydrazoic acid and azidomethane molecules. The molecular structures were optimized by the gradient method and the force fields were obtained by numerical differentiation of the gradient vector. The computed harmonic force fields and vibrational frequencies were compared with experimental values. |
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