摘要
依据群论与量子理论,研究了具有D3h对称性构型的B2H6分子的Jahn-Teller效应与各项异性现象.分析B2H6的电子态与声子态及其活跃声子态,发现B2H6的电子基态是D3h群下的E′或者E″;B2H6一共存在5种不同的声子态,其中只有e′是B2H6的活跃声子态.计算了D3h群下的E′矩阵表示,导出了B2H6的e′声子间耦合的CG系数计算公式,由此求出了这些CG系数值.分析了B2H6的Jahn-Teller畸变方向、能级分裂与频率分解.发现B2H6的Jahn-Teller畸变方向是D3h→C2v;经过畸变B2H6的二重简并的能级分裂为两条单重能级.畸变还导致B2H6的振动频率发生分解,而频率的分解就意味着B2H6的各向同性遭到破坏而呈现出各向异性.
Based on group theory and quantum theory,the Jahn-Teller effect and anisotropic phenomena of B2H6 molecules with D3h symmetry are studied.The symmetry of electronic states and phonon states and the active phonon states of B2H6 molecules are investigated.It is found that the electronic ground state of B2H6 molecules is E′ or E″ under the group D3h,the phonon states of B2H6 molecules are a′1、a″1、a″2、e′ and e″,only the phonon state e′ is the active phonon state of the system.The matrix representation of the E′ symmetry under the group D3h is calculated,the CG coefficient formulas of the coupling among phonons for B2H6 molecules are derived,and these CG coefficient values are calculated using the formulas obtained.The Jahn-Teller distortion direction and energy level splitting of B2H6 molecules are discussed,and the Jahn-Teller distortion direction of B2H6 molecules is D3h→C2v.After the Jahn-Teller distortion,the ground energy level of B2H6 molecules is split into two energy levels.The Jahn-Teller distortion should cause that the vibration frequency of B2H6 molecules are split,the frequency fission means that the isotropy of B2H6 molecules is destroyed and its anisotropy should appear.
出处
《河南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2011年第2期58-61,共4页
Journal of Henan Normal University(Natural Science Edition)
基金
广东省自然科学基金(34613)
