小分子激发态与紫外可见光谱的高精度模拟

小分子基态、激发态的光谱参数在很多领域有重要用途。实验测量这些参数往往需要苛刻的实验条件和长期的数据分析。对于过渡元素体系，由于较强的旋轨耦合及复杂的电子结构，仅靠实验手段往往无法解析光谱，需要借助高精度理论计算模拟来辅助实验分析。我们主要采用Molpro、Molcas、Xi'an-CI中的多组态方法（MR-CISD+Q、MS-CASPT2等）计算小分子基态、激发态的能量，利用自编程序OmSym-II进行Ω态指认和归属，并对势能曲线拟合光谱常数。

PtS分子Ω=0⁺、0^-、1、2、3、4、5态的势能曲线。理论级别：MRCISD+Q(14e,9o)/aug-cc-p(wC)VQZ-PP

发表的部分论文如下：

[1] Wenli Zou and Wenjian Liu, Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI, J. Chem. Phys. 124, 154312 (2006).

[2] Wenli Zou and Wenjian Liu, Theoretical study on the low-lying electronic states of NiH and NiAt, J. Comput. Chem. 28, 2286 (2007).

[3] Wenli Zou and Wenjian Liu, Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At), J. Comput. Chem. 30, 524 (2009).

[4] Wenli Zou and James E. Boggs, Theoretical study of the electronic states of CuCl₂, J. Chem. Phys. 130, 154313 (2009).

[5] J. C. Harms, K. A. Womack, L. C. O’Brien, and W. Zou, Analysis of New MoO Transition in the Near-IR: A Combined Theoretical and Experimental Study, J. Chem. Phys. 141, 134310 (2014).

[6] W. Zou and B. Suo, Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) including Spin-Orbit Coupling, J. Phys. Chem. A, 120, 6357-6370 (2016).

[7] K. Shen, B. Suo, and W. Zou, Theoretical Study of Low-Lying Ω Electronic States of PtH and PtH⁺, J. Phys. Chem. A 121, 3699-3707 (2017).

[8] K. F. Ng, W. Zou, W. Liu, and A. S.-C. Cheung, Electronic Transitions of Tantalum Monofluoride, J. Chem. Phys. 146, 094308 (2017).

[9] Bingbing Suo, Yongqin Lian, Wenli Zou, and Yibo Lei, The Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects, J. Phys. Chem. A, 122, 5333-5341 (2018).

[10] L.F. Tsang, Man-Chor Chan, Wenli Zou, A.S.-C. Cheung, Electronic transitions of tungsten monosulfide, J. Mol. Spectrosc. 359, 31-36 (2019).

[11] L. C. O'Brien, J. C. Harms, J. J. O'Brien, W. Zou, Analysis of the A Ω=1 - X ³Σ^‒₀₊ transition of PtS observed by intracavity laser spectroscopy with fourier transform detection (ILS-FTS), and computational studies of electronic states of PtS, J. Mol. Struct. 1211, 128024 (2020).