Abstract
The selective control of photoassociation of Yb2 is investigated in theory. Based on ab initio to rationalize Franck–Condon filtering, the optimal target states of photoassociation have been obtained. The corresponding vibrational transitions from X1Σ+g to the excited state (A1Σu+, B1Πu, C1Σu+, and D1Πu) are v ′ = 23, 50, 55, and 0, respectively. By using quantum wave packet dynamic methods, we calculated the yields with time evaluation for the selected target states. The projections of time-dependent wave functions of initial states on the target vibrational eigenstates reflected the synthetic yields of Yb2. For target A1Σu+, we used Gaussian pulse to make the yield of v ′ = 23 up to 97% at 725 fs. After a laser pulse, the positive chirp promoted the yield of vibrational states to increase, but the negative chirp inhibited its decrease. For the D1Πu state, when laser intensity is 1.0 × 1014 W/cm2, the purity and yield of target state v ′ = 0 reached the maximum at 1350 fs. That is to say, changing the laser parameters and pulse shapes could control the photochemical reaction along our desired direction. These conditions will provide an important reference and suggest a scheme for a feasible photoassociation of further experimental and theoretical research studies. Current study may promote an important step toward the realization of highly accurate quantum manipulation and material synthesis.
Highlights
Optical atomic clocks [1, 2] have made it possible to test the fundamentals of physics [3] and place limits on temporal variation of fundamental constants [4,5,6], or to explore quantum many-body systems [7, 8], even to search for topological dark matter through its impact on the finestructure constant [9, 10]
In order to estimate the accuracy of these various potential energy curves (PECs) over the range of R, we evaluated equilibrium internuclear distance (Re), electronic transition energy (Te), dissociation energy (De), harmonic frequency, anharmonic vibrational frequency, and rotational frequency (Be) of all states at icMRCI + Q/ECP60MDF/32213220 levels by LEVEL program [36]. ere are few spectroscopic studies on this molecule. ese produced spectroscopic constants of present results compared with the theoretical value [37, 38] that are listed in Table 1 together
The error is 3.3% for the Re of B1Πu state corresponding to the result. e values (2.5509 eV and 49.1833 cm−1) of electronic transition energy (Te) and harmonic frequency of A1Σu+ are very close to the determinations (2.53 eV and 53 cm−1) by Wang, respectively
Summary
Optical atomic clocks [1, 2] have made it possible to test the fundamentals of physics [3] and place limits on temporal variation of fundamental constants [4,5,6], or to explore quantum many-body systems [7, 8], even to search for topological dark matter through its impact on the finestructure constant [9, 10]. Photoassociative approach to measure 1S0+3P0 and 3P0+3P0 potentials may be challenging since nothing is known about bound state positions [21]. Bober et al reported an indirect photoassociative approach that may allow for determining the scattering lengths for 1S0+3P0 and 3P0+3P0 cold collisions using 679 nm laser [22]. PA spectroscopy provides a versatile tool for probing the physics of rovibrational molecular states and precisely determining the collisional properties of atoms, such as scattering length and interatomic potential coefficients [23]. The potential energy curves of the ground and twelve low-lying excited electronic states of RbYb molecule have been calculated using the multireference perturbation theory method at the CASSCF/ XMCQDPT2 level [26].
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