Accurate electronic structure calculations on small transition metal clusters
博士 === 國立交通大學 === 應用化學系碩博士班 === 99 === The potential energy curve of the ground state of Mn$_2$ has been studied using a systematic sequence of complete active spaces. Deficiencies of the routinely used active space, built from atomic $4s$ and $3d$ orbitals, has been identified and discussed. It is...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
2010
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| Online Access: | http://ndltd.ncl.edu.tw/handle/46324611419904607035 |