First principles investigation of chromium carbide, CrC.
First principles investigation of chromium carbide, CrC.
复制标题
碳化铬 (CrC) 的第一性原理研究。
DOI：
10.1063/1.1926247
复制
发表时间：
2005
期刊：
影响因子：
--
通讯作者：
A. Mavridis
中科院分区：
文献类型：
--
作者：
A. Kalemos;T. Dunning;A. Mavridis
We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves, binding energies, and a number of spectroscopic parameters. The ground state of CrC, X 3Sigma-, displays triple-bond character with a binding energy of D(e)=89 kcal/mol and an internuclear separation of r(e)=1.63 A. The first excited state (1 5Sigma-) lies 9.2 kcal/mol higher. All the states studied are fairly ionic, featuring an electron transfer of 0.3-0.5e- from the metal atom to the carbon atom.
