【摘 要】
:
The multi-reference configuration interaction method plus Davidson correction (MRCI+Q) are adopted to study the low-lying states of SH with consideration of sca
【机 构】
:
Key Laboratory of Functional Materials and Devices for Informatics of Anhui Higher Education Institu
论文部分内容阅读
The multi-reference configuration interaction method plus Davidson correction (MRCI+Q) are adopted to study the low-lying states of SH with consideration of scalar relativistic effect,core-valence (CV) electron correlation,and spin-orbit coupling (SOC) effect.The SOC effect on the low-lying states is considered by utilizing the full Breit-Pauli operator.The potential energy curves (PECs) of 10 A-S states and 18 Ω states are calculated.The dipole moments of 10 A-S states are calculated,and the variation along the internuclear distance is explained by the electronic configurations.With the help of calculated SO matrix elements,the possible predissociation channels of A2Σ+,c4Σ and F2Σ are discussed.The Franck-Condon factors of A2Σ+-X2Π,F2Σ-X2Π and E2Σ+-X2Π transitions are determined,and the radiative lifetimes of A2Σ+ and F2Σ-states are evaluated,which are in good agreement with previous experimental results.
其他文献
By using first-principles calculation,we study the properties of h-BN/BC3 heterostructure and the effects of external electric fields and strains on its electro
We study the steady optical response of a square lattice in which all trapped atoms are driven by a probe and a coupling fields into the ladder configuration of
The development of blue semiconductor light-emitting diodes (LEDs) has produced potential applications for Pr-doped materials that can absorb blue light,especia
Using the structure search of particle swarm optimization (PSO) algorithm combined with density functional theory(DFT),we conduct a systematic two-dimensional (
We propose a physical model of estimating noise and asymmetry brought by high isolation Bi-directional erbium-doped fiber amplifiers (Bi-EDFAs),no spontaneous l
Ni-rich layered lithium transition metal oxides LiNixMnyCo2O2 (1-y-z ≥ 0.6) are promising candidates for cathode materials,but their practical applications are
In order to counteract the demagnetization caused by eddy current loss,widespread attention has been devoted to increasing the resistivity of permanent magnets.
We investigate the process of pulsed laser cooling using a self-constructed molecular dynamics simulation (MD-Simulation) program.We simulate the Doppler coolin
The single crystals of Nd0.5Pr0.5FeO3 were successfully grown by optical floating zone method.Room temperature x-ray diffraction and Laue photograph declared th
We propose and demonstrate an alternative method for spectral filtering and frequency stabilization of both 780-nm and 960-nm lasers using a high-finesse length