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| Research on the Potential Energy Surface of Interstellar Diatomic Molecules Based on DFT Theory |
| QiLIJing,YU Mengyu**,WANG Zhe***,YANG Xue*
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College of Science,Jilin University of Chemical Technology,Jilin City 132022, China
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Abstract Based on the density functional theory (DFT) of quantum chemistry caleulations,the potentialenergy surfaces (PESs) of interstellar molecules (CN, CNt and CO) have been investigated in this study. Theequilibrium configurations of these molecules were optimized using the UB3LYP funetional and the def2-TZVPbasis set,and their potential energy surfaces were constructed. The potential energy curves exhibit characteristicfeatures of diatomic molecules, with CNt showing a deeper potential well and higher dissociation energycompared to CN and CO. Vibrational frequencies and rotational moments of inertia were caleulated,and theinfluence of nuclear distance and mass difference on energy levels was analyzed. These results providetheoretical support for analyzing interstellar molecular spectral observations and predicting reactionmechanisms,which is signilficant for understanding physicochemical processes in interstellar media and thesynthesis of prebiotic molecules.
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Published: 25 December 2025
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