Automatized Parameterization of DFTB for H2, O2, H2O, and H2O2
碩士 === 國立交通大學 === 應用化學系分子科學碩博士班 === 105 === My Thesis is devoted to 2 important issues: (i) developing a set of the Slater-Koster parameters capable of reproducing accurately dihedral angle in H2O2 and simultaneously capable to predict all molecular properties of H2, O2, H2O, and H2O2 with high fide...
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
2017
|
| Online Access: | http://ndltd.ncl.edu.tw/handle/xpz28t |