Electronic and structural properties ofFeS2+/0/-
碩士 === 國立中正大學 === 化學所 === 96 === In this study, the ab initio and DFT methods are carried out to settle the dispute about the most stable state of the neutral FeS2. Results from MP2 calculations and different DFT methods (B3LYP, B3PW91, B97-2, B3P86) with six different basis sets (SVP, TZVDP/TZVEP,...
| Main Authors: | , |
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| Format: | Others |
| Language: | zh-TW |
| Online Access: | http://ndltd.ncl.edu.tw/handle/29044114168191631429 |