Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations

Rasmus Fromsejer,Heinz Haas,Kurt Mikkelsen,Lars Hemmingsen

Chemical Physics Letters（2022）

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摘要

•Investigation of vibrational and rotational motion in CdI2.•Nuclear decay-induced recoil and atomic thermal motion simulated using BOMD.•BOMD and EFG model used to provide new estimates of the EFG.•New estimate of the quadrupole moment: Q(111Cd, 5/2+) = 0.656(7) b.

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关键词

Electric field gradients,Born–Oppenheimer Molecular Dynamics,Quadrupole moment

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