Umarov Otabek, Csehi András, Badankó Péter, Halász Gábor J, Vibók Ágnes
Department of Theoretical Physics, Doctoral School of Physics, University of Debrecen, PO Box 400, H-4002 Debrecen, Hungary.
Department of Optics and Spectroscopy, Samarkand State University, University blv. 15, 140104, Samarkand, Uzbekistan.
Phys Chem Chem Phys. 2024 Feb 22;26(8):7211-7223. doi: 10.1039/d3cp05402k.
It has been known that electronic conical intersections in a molecular system can also be created by laser light even in diatomics. The direct consequence of these light-induced degeneracies is the appearance of a strong mixing between the electronic and vibrational motions, which has a strong fingerprint on the ultrafast nuclear dynamics. In the present work, pump and probe numerical simulations are performed with the NaH molecule involving the first three singlet electronic states (XΣ(X), AΣ(A) and BΠ(B)) and several light-induced degeneracies in the numerical description. To demonstrate the impact of the multiple light-induced non-adiabatic effects together with the molecular rotation on the dynamical properties of the molecule, the dissociation probabilities, kinetic energy release spectra (KER) and the angular distributions of the photofragments were calculated by discussing the role of the permanent dipole moment as well.
众所周知,即使在双原子分子中,分子系统中的电子锥形交叉也可以由激光产生。这些光致简并的直接结果是电子运动和振动运动之间出现强烈混合,这在超快核动力学上有很强的特征。在本工作中,对涉及前三个单重电子态(XΣ(X)、AΣ(A)和BΠ(B))的NaH分子进行了泵浦和探测数值模拟,并在数值描述中考虑了几种光致简并。为了证明多重光致非绝热效应以及分子转动对分子动力学性质的影响,还通过讨论永久偶极矩的作用计算了光解离概率、动能释放谱(KER)和光碎片的角分布。