Electronic Structure And Coupling In Electronic States Of ZnH And Its Cation

Znic element plays an important in many filed within astronomy and astrophysics. At the same time, the properties of Znic, which used in cosmology and stellar atmospheric dynamics of nature, have already been extensive attention. Therefore, the investigations on the electron structure,and the nature of transition and couplings of low-lying excited states of the Zn H and its cation are of great importance and significance. In our work, the high-level multi-reference configuration interaction(MRCI) method has been used to study the electronic structures and the spectroscopic properties of the Zn H molecule and its cation, and the Spin-Orbit coupling effect is been considered. The main contents are as following:(1)In our work, the calculation on the 7 Λ-S electronic states of four dissociation limits of Zn H with the MRCI+Q method was performed via the quantum chemistry MOLPRO program package. From the PECs of the bound states, the spectroscopic constants are determined by solving the radial Schr?dinger equation of the nuclear motion, and the computed results are in good agreement with the observed values.(2)For the Zn H+, on the basic of PECs of Λ-S states, we also calculated the permanent d dipole moments(PDMs) of the 7 Λ-S states are also calculated with the function of the internuclear distance, and achieved the changing rule of the PDMs with the internuclear distance. The non-adiabatic coupling(including the radical coupling matrix element and rotational coupling matrix element) was being computed with the DDR of the MOLPRO program.(3)The spin-orbit Breit-Pauli operator have been used to study the spin-orbit coupling effect of the Zn H and its cation on the foundation of PECs of Λ-S states, and the spectroscopic constants of the bond states. We analyze the avoid crossing between the electron states and the Λ-S components of the wavefunctions of Ω states in the avoided crossing region of Zn H molecule. For the Zn H+cation, the two energy minima exhibit in the potential of the(3)0+ state, which could be attributed to the formation of the new avoided crossing point. Finally, the transition dipole moments(TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions of Zn H molecule and its cation have been reported.