Based on Quantum Chemistry Method to Calculate Intermolecular Interactions and Molecular Dynamics Simulations of Carbon Tetrachloride Fluids
碩士 === 國立臺灣大學 === 應用力學研究所 === 97 === We have calculated the interaction potentials of Carbon Tetrachloride dimers using the Hatree-Fock (HF) Self-Consistent theory, the correlation-corrected second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT). The main of HF...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2008
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| Online Access: | http://ndltd.ncl.edu.tw/handle/34124430046738780672 |