研究目的
To evaluate characteristics of the low-lying electronic states and the feasibility of the laser cooling of the AuH molecule.
研究成果
The optical laser cooling scheme is suggested and the Einstein coefficient and the recoil temperature are calculated to evaluate the effect of the cooling scheme. The recoil temperature of the closed-loop transition of the D1Π ? X1Σ+ transition could reach 3.12 μK, which can be regarded as the lowest temperature which the present laser cooling scheme for the AuH molecule could reach.
研究不足
The FCF of the D1П (v′ = 0) ? X1Σ+ (v″ = 0) transition is 0.9862, which implies that the AuH molecule is feasible but not the much better ones for laser cooling and more pumping lasers are needed.
1:Experimental Design and Method Selection
The PECs and TDMs of the X1Σ+, A1Σ+, B1Σ+, a3Σ+, b3Σ+, e3Σ+, C1П, D1П, c3П and d3П states of the AuH molecule are calculated with MRCI+Q method. The all-electron atomic-natural-orbital basis sets (ANO-RCC) are used for the Au and H atoms.
2:Sample Selection and Data Sources
The active orbitals are (5, 2, 2, 1), while the frozen orbitals are (15, 8, 8, 3) for AuH, respectively. The Davidson correction is also included to obtain adequate correlation energy. The relativistic effect is calculated for the molecule by using the Douglas-Kroll-Hess (DKH) Hamiltonian.
3:List of Experimental Equipment and Materials
MOLPRO program, ANO-RCC basis sets.
4:Experimental Procedures and Operational Workflow
The PECs span range is 1.05~6 ? for the AuH with a step of 0.05 ? according to the equilibrium position of the ground states of the AuH molecule. To express the long-range interaction better, Morse long-range (MLR) potential energy function suggested by Le Roy is used.
5:Data Analysis Methods
The Schr?dinger equation of nuclear movement has been solved by using the LEVEL8.0 package to obtain rotational and vibrational levels of the states of the AuH molecule. The spectroscopic parameters are obtained by fitting the obtained rotational and vibrational levels with Dunham series expansion.
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