Quantum Chemistry Calculated Intermolecular Interactions with Methane-Silane dimers andMolecular Dynamics simulations of Methane Fluids
碩士 === 國立臺灣大學 === 應用力學研究所 === 96 === We have calculated the interaction potentials of the 12 methane-silane conformations using the Hartree-Fock (HF)self-consistent theory, the correlation-corrected second-order Møller-Plesset (MP2) perturbation theory, and the density functional theory (DFT) with t...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2008
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| Online Access: | http://ndltd.ncl.edu.tw/handle/82841043204970313926 |