Theoretical Study on the Potential Energy Curve and Vibration-rotation Spectra of BeF Radical

• 作 者: 朱遵略 寇素华 张小妞
• 机 构: CollegeofPhysics&,InformationEngineering
• 出 处: 结构化学
• 发表日期: 2011年5期
• 关键词: 势能曲线 自由基 振转光谱 薛定谔方程 组态相互作用 CASSCF 光谱参数 振动状态 potential energy curve vibrational

The potential energy curve (PEC) of BeF(X2Σ+) radical is investigated by using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) ap