Quantum Chemistry Calculated Intermolecular Interaction and Molecular Dynamics Simulation of Water and Methane
碩士 === 國立臺灣大學 === 應用力學研究所 === 99 === We have optimized the structures of methane monomer and water monomer at MP2/aug-cc-PVQZ, and also calculated the intermolecular interaction potentials of the methane-water dimer and water-water dimer using the Hartree-Fock self-consistent theory(HF)、correlation-...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | zh-TW |
| Published: |
2011
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| Online Access: | http://ndltd.ncl.edu.tw/handle/07847274335129890091 |