Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects
Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects
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利用 MS-NEVPT2 计算包含相对论效应的 OsSi 电子结构
DOI：
10.1021/acs.jpca.8b00825
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发表时间：
2018
影响因子：
2.9
通讯作者：
Lei Yibo
中科院分区：
文献类型：
--
作者：
Suo Bingbing;Lian Yongqin;Zou Wenli;Lei Yibo
采用多态N电子价态二阶微扰理论（MS-NEVPT 2）和全电子基组方法计算了OsSi的电子态.综合考虑了相对论效应，确定了X3 ~（10+）基态。理论平衡键长2.103接近实验测量值2.1207，而振动频率466 cm-1小于实验值516 cm-1。两个激发态分别位于离基态15568和18316 cm-1处，分别为3 Π1（I）和3 Π1（II）. 3 <$1（I）<$X3 <$0 +-跃迁归属于15729 cm-1处的实验谱，3 <$1（II）<$X3 <$0 +-可能产生18469 cm-1附近的谱带。虽然后者的跃迁能与实验谱雅阁，但理论计算得到的振子强度太小。此外，大量的激发态具有相当大的振子强度的位置，可以作为参考数据，在未来的实验。为了比较，还计算了OsC的四个低激发态。
The electronic states of OsSi are calculated by multi-state N-electron valence state second order perturbation theory (MS-NEVPT2) with all-electron basis sets. The relativistic effects are considered comprehensively that allows us to identify the X3Σ0+–ground state. The theoretical equilibrium bond length 2.103 Å is close to the experimental measurement of 2.1207 Å while the vibrational frequency 466 cm–1is smaller than the experimental value of 516 cm–1. Two excited states, namely3Π1(I) and3Π1(II), are located at 15568 and 18316 cm–1above the ground state, respectively. The3Π1(I) ← X3Σ0+–transition has been assigned to the experimental spectra at 15729 cm–1and3Π1(II) ← X3Σ0+–may produce the bands near 18469 cm–1. Although the latter transition energy is in accord with the experimental spectra, theoretical calculations give too small oscillator strength. Moreover, plenty of excited states with considerable oscillator strengths are located that could serve as reference data in future experiments. The four low-lying states of OsC are also calculated for comparison.