摘要
用密度泛函理论(DFT)方法研究C60分子的外价能量简并轨道的动量分布、空间电子密度分布等基本性质.取DFT理论中的B3LYP方法在6-311++G的基组上分析了C60分子最外层5个简并轨道(Hu)的动量分布及轨道电子的密度分布,并进行相关分析.
Momentum distributions, electron density distribution and other basic properties of the highest occupied molecular orbitals (HOMOs, 176 - 180) of C60 have been studied using density functional theory (DFT) method in its ground electronic state. The DFT B3LYP/6 - 311 + + G model generated orbital wavefunctions in coordinate space are transformed into momentum space using plane wave impulse approximation (PWlA) for the HOMOs as orbital momentum distributions (MDs). It is found that all the HOMOs are π- like orbitals with the C60 sphere as the nodal sphere (zero density on the sphere) ; the five energy degenerate MOs are divided into two groups: MOs 176, 178 and 180 as one group, and MOs 177 and 179 as the other group. It is also found that the five HOMOs are not differentiable by their energies and orbital momentum distributions.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2006年第4期595-600,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(10134010
10574079)
关键词
C60
轨道动量分布
电子密度分布
简并轨道
密度泛函理论
C60 ,orbital momentum distributions, electron density distribution, highest occupied molecular orbitals, DFT calculations