Acta Physica Sinica, Volume. 68, Issue 24, 243101-1(2019)
Fig. 1. The lowest 6 potential energy curves of TiAl calculated by SA-CAS (7, 10) with basis set of (a) def2-TZVP; (b) def2-TZVPP; (c) def2-QZVPP.SA-CAS (7, 10)对TiAl最低6条电子态势能曲线的扫描计算, 其中采用的基组分别是(a) def2-TZVP; (b) def2-TZVPP, (c) def2-QZVPP
Fig. 2. Variation of CAS orbital energy with nuclear distance.活动基轨道能量随核间距的变化
Fig. 3. Variation of occupied electrons in the CAS orbital with nuclear distance.活动基轨道上电子占居数随核间距的变化
Fig. 4. Identification of the lowest quadruple electronic state of TiAl (SA-CAS calculation results).TiAl最低四重电子态的标识(SA-CAS计算结果)
Fig. 5. Dynamic correlation correction calculation of SC-NEVPT2 for TiAl electronic potential energy curve.TiAl电子态势能曲线的SC-NEVPT2动态相关修正计算
Coefficients of the CAS orbital (MO14−MO23) calculated by CAS (7, 10)/def2-TZVP.
CAS (7, 10)/def2-TZVP计算的活动基分子轨道(MO14−MO23)系数(Eh = 2625.5 kJ/mol)
Coefficients of the CAS orbital (MO14−MO23) calculated by CAS (7, 10)/def2-TZVP.
CAS (7, 10)/def2-TZVP计算的活动基分子轨道(MO14−MO23)系数(Eh = 2625.5 kJ/mol)
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Composition of CAS orbitals MO14-MO23 at R = 0.490 nm.
R = 0.490 nm处活动基分子轨道MO14-MO23组成
Composition of CAS orbitals MO14-MO23 at R = 0.490 nm.
R = 0.490 nm处活动基分子轨道MO14-MO23组成
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Configuration and transition dipole moment of the ground state and the lowest excited state
基态及最低激发态的组态及跃迁偶极矩
Configuration and transition dipole moment of the ground state and the lowest excited state
基态及最低激发态的组态及跃迁偶极矩
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Structural parameters of the lowest three quadruple states of TiAl.
TiAl最低3个四重态的结构参数
Structural parameters of the lowest three quadruple states of TiAl.
TiAl最低3个四重态的结构参数
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Shu-Dong Zhang, Chuan-Hang Wang, Wei Tang, Yang Sun, Ning-Ze Sun, Zhao-Yu Sun, Hui Xu.
Received: Sep. 5, 2019
Accepted: --
Published Online: Sep. 17, 2020
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