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在C2v对称性下,采用全活化空间自洽场(CASSCF)和多组态二级微扰理论(CASPT2)方法研究氰基铝(AlCN)及其阴阳离子的基态和低能激发态.在ANO-L基组水平下,计算了AlCN及其阴阳离子低能电子态的几何,组态及其相互作用系数,谐振频率,绝热激发能,垂直激发能和振子强度.在CASSCF/CASPT2理论水平下,计算得到AlCN的11Π电子态的绝热激发能为352.4kJ·mol-1,与实验值344.0kJ·mol-1符合得很好.另外,预测AlCN的跃迁X1Σ+→21Π发生在673.1kJ·mol-1.激发能和振子强度的计算为研究AlCN的吸收光谱提供理论指导.
Under C2v symmetry, the ground state and low-energy excited states of aluminum cyanide (AlCN) and its anions and cations are investigated by CASSCF and CASPT2. In ANO- L, the geometric, configuration and interaction coefficients, resonant frequency, adiabatic excitation energy, vertical excitation energy and oscillator strength of AlCN and its anion-anion electronic states are calculated. At CASSCF / CASPT2 theoretical level, The adiabatic activation energies of the 11Π electronic states of AlCN were 352.4 kJ · mol-1, which were in good agreement with the experimental values of 344.0 kJ · mol-1.In addition, the transition of X1CN + → 21Π was predicted to be 673.1 kJ · mol -1 The calculation of excitation energy and oscillator strength provides theoretical guidance for studying the absorption spectrum of AlCN.