Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach

Deng, Dan; Lian, Yongqin; Zou, Wenli

doi:10.1016/j.cplett.2017.09.048

Cited by 5 publications

(2 citation statements)

References 37 publications

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“…For permanent dipole moments (PDM), we used the following bond lengths (in Å) corresponding to the experimental equilibrium distances: 2.0844 (X 1 Σ + 0 , TlF), 2.049 (a 3 Π + 0 , TlF), 2.0745 (a 3 Π 1 , TlF), 2.485 (X 1 Σ + 0 , TlCl), 2.472 (a 3 Π + 0 , TlCl), and 2.485 (a 3 Π 1 , TlCl). Since the PDM of a linear molecule is the first derivative of the energy with respect to the electric field along the molecular z-axis, in the complete basis set (CBS) limit, the ground state PDMs are obtained via an expression analogous to that for the total energy, 30 that is,…”

Section: Computational Detailsmentioning

confidence: 99%

Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

Yuan

Gomes

2022

The Journal of Chemical Physics

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The TlCl molecule has previously been investigated theoretically and proposed as promising candidates for laser cooling searches [X. Yuan et. al. J. Chem. Phys., 149, 094306, 2018]. From these results, the cooling process, which would proceed by transitions between a3Π+0 and X1Σ+0 states, had as potential bottleneck the long lifetime (6.04 μs) of the excited state a3Π+0 , that would prohibit experimentally control the slowing region. Here, we revisit this system by employing four-component Multireference Configuration Interaction (MRCI) calculations and investigate the effect of such approaches on the calculated transition momentsbetween a3Π+0 and a3Π1 excited states of TlCl as well as TlF, the latter serving as a benchmark between theory and experiment. Wherever possible, MRCI results have been cross-validated by, and turned out to be consistent with, four-component equation of motion coupled-cluster (EOM-CC) and polarization propagator (PP) calculations. We find that the results of TlF are very closed to experiment values, while for TlCl thelifetime of the a3Π+0 state is now estimated to be 175 ns, which is much shorter than previous calculations indicated, thus yielding a different, more favorable cooling dynamics. By solving the rate-equation numerically, we provide evidence that TlCl could have cooling properties similar to those of TlF. Our investigations also point to the potential benefits of enhancing the stimulated radiation in optical cycle to improve cooling efficiency.

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Section: Computational Detailsmentioning

confidence: 99%

Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

Yuan

Gomes

2022

The Journal of Chemical Physics

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“…The expressions of the complete basis set (CBS) limit are presented below: [33][34][35][36][37] E cbs = E n − Ae −(n−1) − Be −(n−1) 2 , (n = 2, 3, 4), ( 1)…”

Section: Computational Detailsmentioning

confidence: 99%

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Liu¹,

Li²,

Liang³

et al. 2022

Chinese Phys. B

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The calculations on spectroscopic constants and transition properties of the first three states (a 1Δ, b 1Σ+, and X3Σ-) for the SbH molecule were performed under the relativistic framework with the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (b0+-X10+, b0+-X21, X10+-X21 and X21-a2) were reported. The spontaneous radiative lifetime of the b 1Σ+(υ'=0) state was calculated as 163.5±7.5 μs, which is in reasonable agreement with the latest experimental value of 173±3 μs. The spontaneous radiative lifetimes of the X21 (υ'=0) state and the a2 (υ'=0) state were calculated to be 48.6 s and ~8 ms, respectively. Our study is expected to a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://www.scidb.cn/s/uAvAz2.

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Efficient electrochemical dehalogenation of florfenicol without discharging toxic intermediates via direct electron transfer over electrochromic WO3

Yang

Chen

et al. 2021

Chemical Engineering Journal

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Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach

Cited by 5 publications

References 37 publications

Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Efficient electrochemical dehalogenation of florfenicol without discharging toxic intermediates via direct electron transfer over electrochromic WO3

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