The Development of Multi-Coefficient Density Functional Theory and Theoretical Prediction of Chemical Kinetics and Reaction Dynamics
博士 === 國立中正大學 === 化學所 === 98 === This Ph. D. thesis consists of five chapters. In chapter 1, we improved the accuracy of density functional methods by combining energies calculated using more than one basis sets and this was called the multi-coefficient density functional theory or MC?DFT. We tested...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2010
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| Online Access: | http://ndltd.ncl.edu.tw/handle/91732533234335346040 |